Mrv1572004191602132D          

 19 20  0  0  0  0            999 V2000
    1.7613    0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    1.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173    0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378    1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    3.2361    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5583    1.1204    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240    0.2136    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    1.8546    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  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 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 12  1  0  0  0  0
 17 12  1  0  0  0  0
 18  6  1  0  0  0  0
 18  9  1  0  0  0  0
 18 11  1  0  0  0  0
 19 11  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008050

> <DATABASE_NAME>
chemdb

> <SMILES>
FC(F)(F)C1=CC(=CC=C1)N1CC(CCl)C(Cl)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H10Cl2F3NO/c13-5-7-6-18(11(19)10(7)14)9-3-1-2-8(4-9)12(15,16)17/h1-4,7,10H,5-6H2

> <INCHI_KEY>
OQZCSNDVOWYALR-UHFFFAOYSA-N

> <FORMULA>
C12H10Cl2F3NO

> <MOLECULAR_WEIGHT>
312.11

> <EXACT_MASS>
311.0091538

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
26.406068959731435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.248921576666667

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.907863006294615

> <JCHEM_PKA_STRONGEST_BASIC>
-6.6167644833972155

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
66.4408

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flurochloridone

> <JCHEM_VEBER_RULE>
1

> <NAME>
Flurochloridone I

> <CAS>
61213-25-0

> <SYNONYMS>
Flurochloridone; Flurochloridone II

$$$$