Summary

IMPPAT Phytochemical identifier: IMPHY017818

Phytochemical name: o-Tolualdehyde O-pentafluorophenylmethyl-oxime

Synonymous chemical names:
o-tolualdehyde, o-tolualdehydea

External chemical identifiers:
CID:91727711

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Chemical structure information

SMILES:
Cc1ccccc1/C=N/OCc1c(F)c(F)c(c(c1F)F)F

InChI:
InChI=1S/C15H10F5NO/c1-8-4-2-3-5-9(8)6-21-22-7-10-11(16)13(18)15(20)14(19)12(10)17/h2-6H,7H2,1H3/b21-6+

InChIKey:
MYDMRZQQVOVPCP-AERZKKPOSA-N

DeepSMILES:
Ccccccc6/C=N/OCccF)cF)ccc6F))F))F

Functional groups:
c/C=N/OC, cF

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=NOCc1ccccc1)c1ccccc1

Scaffold Graph/Node level:
C1CCC(CNOCC2CCCCC2)CC1

Scaffold Graph level:
C1CCC(CCCCC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Halobenzenes

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: -0.869

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Chemical structure download