Mrv1572004221604132D          

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M  END
> <DATABASE_ID>
CHEM017766

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(N=C(O)C1=C(F)C=CC=C1F)=NC1=C(F)C=C(OC2=C(Cl)C=C(C=C2)C(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)

> <INCHI_KEY>
RYLHNOVXKPXDIP-UHFFFAOYSA-N

> <FORMULA>
C21H11ClF6N2O3

> <MOLECULAR_WEIGHT>
488.77

> <EXACT_MASS>
488.0362389

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
40.3556811055517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl}-C-hydroxycarbonimidoyl)imino](2,6-difluorophenyl)methanol

> <ALOGPS_LOGP>
5.30

> <JCHEM_LOGP>
7.2917370183333325

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.474979760188201

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2250162714929917

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7993464153282845

> <JCHEM_POLAR_SURFACE_AREA>
74.41000000000001

> <JCHEM_REFRACTIVITY>
108.77940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.08e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[({4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl}-C-hydroxycarbonimidoyl)imino](2,6-difluorophenyl)methanol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Flufenoxuron

> <CAS>
101463-69-8

> <SYNONYMS>
1-(4-(2-cloro-a,a,a-p-trifluorotolyloxy)-2-fluorophenyl)-3-(2,6-difluorobenzolyl)urea/Flufenoxuron; 1-{4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl}-3-(2,6-difluorobenzoyl)urea

$$$$