ContaminantDB: MTBSTFA = N-Methyl-N (Tertbutyldimethylsilytl)-trifluoroacetamid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 13:41:07 UTC

Update Date

2016-11-09 01:23:24 UTC

Accession Number

CHEM045783

Identification

Common Name

MTBSTFA = N-Methyl-N (Tertbutyldimethylsilytl)-trifluoroacetamid

Class

Small Molecule

Description

An N-silyl compound that is N-methyltrifluoroacetamide in which the amide nitrogen is replaced by a tert-butyldimethylsilyl group.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(t-Butyldimethylsilyl)-N-methyltrifluoroacetamide	ChEBI
N-Methyl-N-(t-butyldimethylsilyl)trifluoroacetamide	ChEBI
N-Methyl-N-(tert-butyldimethylsilyl)trifluoroacetamide	ChEBI

Chemical Formula

C₉H₁₈F₃NOSi

Average Molecular Mass

241.329 g/mol

Monoisotopic Mass

241.111 g/mol

CAS Registry Number

77377-52-7

IUPAC Name

N-(tert-butyldimethylsilyl)-2,2,2-trifluoro-N-methylacetamide

Traditional Name

N-(tert-butyldimethylsilyl)-2,2,2-trifluoro-N-methylacetamide

SMILES

CN(C(=O)C(F)(F)F)[Si](C)(C)C(C)(C)C

InChI Identifier

InChI=1S/C9H18F3NOSi/c1-8(2,3)15(5,6)13(4)7(14)9(10,11)12/h1-6H3

InChI Key

QRKUHYFDBWGLHJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as trialkylheterosilanes. These are organoheterosilanes, bearing a silicon atom linked to three alkyl groups and one heteroatom.

Kingdom

Organic compounds

Super Class

Organometallic compounds

Class

Organometalloid compounds

Sub Class

Organosilicon compounds

Direct Parent

Trialkylheterosilanes

Alternative Parents

Substituents

Trialkylheterosilane
Carboxylic acid derivative
Organic metalloid salt
N-silyl compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Alkyl fluoride
Organic salt
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Alkyl halide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organofluorine compound (CHEBI:85060 )
monocarboxylic acid amide (CHEBI:85060 )
N-silyl compound (CHEBI:85060 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.013 g/L	ALOGPS
logP	3.4	ALOGPS
logP	2.76	ChemAxon
logS	-4.3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	20.31 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	50.64 m³·mol⁻¹	ChemAxon
Polarizability	21.34 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0005-9180000000-5ac4a6cfeddb5c1581fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004s-4900000000-558a10008fe178f46ee0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kb-9000000000-ed220051b5d22b7e27e0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0290000000-231a8e211f33fd71cd9a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kf-9270000000-c24c02e0a10959cf8e45	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6s-6900000000-7aebdf3bf22d6d9bead3	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

85060

PubChem Compound ID

2724275

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

MTBSTFA = N-Methyl-N (Tertbutyldimethylsilytl)-trifluoroacetamid (CHEM045783)

Structure for CHEM045783: MTBSTFA = N-Methyl-N (Tertbutyldimethylsilytl)-trifluoroacetamid