1-[(2,3-difluorophenyl)methyl]-2-oxocyclohexane-1-carbonitrile

C14H13F2NO — CID 65393989

IUPAC1-[(2,3-difluorophenyl)methyl]-2-oxocyclohexane-1-carbonitrile
SMILESN#CC1(Cc2cccc(F)c2F)CCCCC1=O
InChIInChI=1S/C14H13F2NO/c15-11-5-3-4-10(13(11)16)8-14(9-17)7-2-1-6-12(14)18/h3-5H,1-2,6-8H2
InChIKeyFWYBGVBYOPZGTL-UHFFFAOYSA-N
MW249.26 g/mol
LogP3.16
Rot. Bonds2

About 1-[(2,3-difluorophenyl)methyl]-2-oxocyclohexane-1-carbonitrile

1-[(2,3-difluorophenyl)methyl]-2-oxocyclohexane-1-carbonitrile (PubChem CID 65393989) has the molecular formula C14H13F2NO and a molecular weight of 249.26 g/mol. Its IUPAC name is 1-[(2,3-difluorophenyl)methyl]-2-oxocyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(2,3-difluorophenyl)methyl]-2-oxocyclohexane-1-carbonitrile
PubChem CID65393989
Molecular FormulaC14H13F2NO
Molecular Weight249.26 g/mol
Exact Mass249.10
IUPAC Name1-[(2,3-difluorophenyl)methyl]-2-oxocyclohexane-1-carbonitrile
SMILESN#CC1(Cc2cccc(F)c2F)CCCCC1=O
InChIInChI=1S/C14H13F2NO/c15-11-5-3-4-10(13(11)16)8-14(9-17)7-2-1-6-12(14)18/h3-5H,1-2,6-8H2
InChIKeyFWYBGVBYOPZGTL-UHFFFAOYSA-N
XLogP3.16
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(2,3-difluorophenyl)methyl]-2-oxocyclohexane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3-fluorophenyl)methyl]-2-oxocyclohexane-1-carbonitrile
CID 65394821
1-[(2,3-difluorophenyl)methyl]cycloheptane-1-carbonitrile
CID 65390903
1-[(3-fluorophenyl)methyl]-2-oxocyclopentane-1-carbonitrile
CID 65392755
1-[(3-bromophenyl)methyl]-2-oxocyclohexane-1-carbonitrile
CID 65395655
4-[(2,3-difluorophenyl)methyl]-2,3-dihydrochromene-4-carbonitrile
CID 65415725
1-[(2-methyl-3-nitrophenyl)methyl]-2-oxocyclopentane-1-carbonitrile
CID 65392960
4-[(2,3-difluorophenyl)methyl]oxane-4-carbonitrile
CID 65377047
1-[(3,5-dimethylphenyl)methyl]-2-oxocyclohexane-1-carbonitrile
CID 65394622
2-[(2,3-difluorophenyl)methyl]-2-methylpyrrolidine
CID 66466439
[1-[(2,3-difluorophenyl)methyl]cycloheptyl]methanamine
CID 65391305
1-[(3-nitrophenyl)methyl]-2-oxocyclopentane-1-carbonitrile
CID 65395035
1-(2-methylpropyl)-2-oxocyclohexane-1-carbonitrile
CID 65393163

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-difluorophenyl)methyl]-2-oxocyclohexane-1-carbonitrile?
The IUPAC name of 1-[(2,3-difluorophenyl)methyl]-2-oxocyclohexane-1-carbonitrile (CID 65393989) is 1-[(2,3-difluorophenyl)methyl]-2-oxocyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(2,3-difluorophenyl)methyl]-2-oxocyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(2,3-difluorophenyl)methyl]-2-oxocyclohexane-1-carbonitrile is N#CC1(Cc2cccc(F)c2F)CCCCC1=O.
What is the InChIKey of 1-[(2,3-difluorophenyl)methyl]-2-oxocyclohexane-1-carbonitrile?
The InChIKey is FWYBGVBYOPZGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO/c15-11-5-3-4-10(13(11)16)8-14(9-17)7-2-1-6-12(14)18/h3-5H,1-2,6-8H2.
What are the key properties of 1-[(2,3-difluorophenyl)methyl]-2-oxocyclohexane-1-carbonitrile?
1-[(2,3-difluorophenyl)methyl]-2-oxocyclohexane-1-carbonitrile has a molecular weight of 249.26 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-difluorophenyl)methyl]-2-oxocyclohexane-1-carbonitrile is sourced from PubChem (CID 65393989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).