ContaminantDB: 2,2,3,3,5,5,6,6-octafluoro-4-(trifluoromethyl)morpholine

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

Record Information

Version

1.0

Creation Date

2016-06-03 13:00:02 UTC

Update Date

2016-11-09 01:23:18 UTC

Accession Number

CHEM045262

Identification

Common Name

2,2,3,3,5,5,6,6-octafluoro-4-(trifluoromethyl)morpholine

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₅F₁₁NO

Average Molecular Mass

299.043 g/mol

Monoisotopic Mass

298.980 g/mol

CAS Registry Number

382-28-5

IUPAC Name

2,2,3,3,5,5,6,6-octafluoro-4-(trifluoromethyl)morpholine

Traditional Name

perfluoro-4-methylmorpholine

SMILES

FC(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F

InChI Identifier

InChI=1S/C5F11NO/c6-1(7)3(10,11)18-4(12,13)2(8,9)17(1)5(14,15)16

InChI Key

PQMAKJUXOOVROI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as nitrogen mustard compounds. Nitrogen mustard compounds are compounds having two beta-haloalkyl groups bound to a nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Nitrogen mustard compounds

Direct Parent

Nitrogen mustard compounds

Alternative Parents

Substituents

Nitrogen mustard
Morpholine
Oxazinane
Trihalomethane
Tertiary amine
Tertiary aliphatic amine
Azacycle
Organoheterocyclic compound
Oxacycle
Alkyl halide
Alkyl fluoride
Organooxygen compound
Organofluoride
Organohalogen compound
Organopnictogen compound
Organic oxygen compound
Amine
Hydrocarbon derivative
Halomethane
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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	0.0053 g/L	ALOGPS
logP	5.13	ALOGPS
logP	4.95	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.47 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	27.93 m³·mol⁻¹	ChemAxon
Polarizability	12.6 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-0002-0090000000-b05435c66611956d94f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0190000000-3d728ddcfaff218f7e5d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03e9-0920000000-9e4520c95f99ec3bf23a	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

Not Available

PubChem Compound ID

67839

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

2,2,3,3,5,5,6,6-octafluoro-4-(trifluoromethyl)morpholine (CHEM045262)

Structure for CHEM045262: 2,2,3,3,5,5,6,6-octafluoro-4-(trifluoromethyl)morpholine