Summary

IMPPAT Phytochemical identifier: IMPHY016404

Phytochemical name: 3,4-Difluoro-4'-methoxybiphenyl

Synonymous chemical names:
3,4'-difluoro-4-methoxybiphenyl

External chemical identifiers:
CID:15312136, SureChEMBL:SCHEMBL3614957

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Chemical structure information

SMILES:
COc1ccc(cc1)c1ccc(c(c1)F)F

InChI:
InChI=1S/C13H10F2O/c1-16-11-5-2-9(3-6-11)10-4-7-12(14)13(15)8-10/h2-8H,1H3

InChIKey:
GYBIISSDQGGHSE-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))cccccc6)F))F

Functional groups:
cF, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(-c2ccccc2)cc1

Scaffold Graph/Node level:
C1CCC(C2CCCCC2)CC1

Scaffold Graph level:
C1CCC(C2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Biphenyls and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -1.209

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Chemical structure download