Mrv1572004221604362D          

 20 21  0  0  0  0            999 V2000
   -0.6078    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    9.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    9.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    9.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   10.5402    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    6.4152    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203    6.1132    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    7.5422    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    6.8277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4186    4.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837    4.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    6.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 16 12  1  0  0  0  0
 17 11  2  0  0  0  0
 18  5  1  0  0  0  0
 18 10  1  0  0  0  0
 19  6  1  0  0  0  0
 19 10  1  0  0  0  0
 20  7  1  0  0  0  0
 17 20  1  4  0  0  0
M  END
> <DATABASE_ID>
CHEM018106

> <DATABASE_NAME>
chemdb

> <SMILES>
FC(F)(F)C(=NOCC1OCCO1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H11ClF3NO3/c13-9-3-1-8(2-4-9)11(12(14,15)16)17-20-7-10-18-5-6-19-10/h1-4,10H,5-7H2

> <INCHI_KEY>
UKSLKNUCVPZQCQ-UHFFFAOYSA-N

> <FORMULA>
C12H11ClF3NO3

> <MOLECULAR_WEIGHT>
309.67

> <EXACT_MASS>
309.0379554

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
26.45350793279701

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene][(1,3-dioxolan-2-yl)methoxy]amine

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.7151092683333338

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.46182133982759577

> <JCHEM_POLAR_SURFACE_AREA>
40.05

> <JCHEM_REFRACTIVITY>
65.4354

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene](1,3-dioxolan-2-ylmethoxy)amine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fluxofenim

> <CAS>
88485-37-4

> <SYNONYMS>
[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene][(1,3-dioxolan-2-yl)methoxy]amine

$$$$