1-[(3-fluorophenyl)methyl]-2-oxocyclohexane-1-carbonitrile

C14H14FNO — CID 65394821

IUPAC1-[(3-fluorophenyl)methyl]-2-oxocyclohexane-1-carbonitrile
SMILESN#CC1(Cc2cccc(F)c2)CCCCC1=O
InChIInChI=1S/C14H14FNO/c15-12-5-3-4-11(8-12)9-14(10-16)7-2-1-6-13(14)17/h3-5,8H,1-2,6-7,9H2
InChIKeyHQTPMFHHQBRCJJ-UHFFFAOYSA-N
MW231.27 g/mol
LogP3.02
Rot. Bonds2

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

1-[(3-fluorophenyl)methyl]-2-oxocyclohexane-1-carbonitrile (PubChem CID 65394821) has the molecular formula C14H14FNO and a molecular weight of 231.27 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-2-oxocyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-2-oxocyclohexane-1-carbonitrile
PubChem CID65394821
Molecular FormulaC14H14FNO
Molecular Weight231.27 g/mol
Exact Mass231.11
IUPAC Name1-[(3-fluorophenyl)methyl]-2-oxocyclohexane-1-carbonitrile
SMILESN#CC1(Cc2cccc(F)c2)CCCCC1=O
InChIInChI=1S/C14H14FNO/c15-12-5-3-4-11(8-12)9-14(10-16)7-2-1-6-13(14)17/h3-5,8H,1-2,6-7,9H2
InChIKeyHQTPMFHHQBRCJJ-UHFFFAOYSA-N
XLogP3.02
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(3-fluorophenyl)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-oxocyclopentane-1-carbonitrile
CID 65392755
1-[(3-bromophenyl)methyl]-2-oxocyclohexane-1-carbonitrile
CID 65395655
1-[(2,3-difluorophenyl)methyl]-2-oxocyclohexane-1-carbonitrile
CID 65393989
1-[(3-nitrophenyl)methyl]-2-oxocyclopentane-1-carbonitrile
CID 65395035
1-[(3,5-dimethylphenyl)methyl]-2-oxocyclohexane-1-carbonitrile
CID 65394622
1-[(3-fluorophenyl)methyl]cyclohexane-1-carbonitrile
CID 65379302
1-[(3-fluoro-5-nitrophenyl)methyl]-2-oxocyclopentane-1-carbonitrile
CID 112649529
ethyl 1-[(3-fluorophenyl)methyl]-2-oxocyclohexane-1-carboxylate
CID 103574688
1-fluoro-3-[(1-fluorocyclopropyl)methyl]benzene
CID 84717270
1-cyano-N-[(3-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 80598717
1-(2-methylpropyl)-2-oxocyclohexane-1-carbonitrile
CID 65393163
1-[(3-fluorophenyl)methyl]-3-methylcyclopentane-1-carbonitrile
CID 65401046

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-2-oxocyclohexane-1-carbonitrile?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-2-oxocyclohexane-1-carbonitrile (CID 65394821) is 1-[(3-fluorophenyl)methyl]-2-oxocyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-2-oxocyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-2-oxocyclohexane-1-carbonitrile is N#CC1(Cc2cccc(F)c2)CCCCC1=O.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-2-oxocyclohexane-1-carbonitrile?
The InChIKey is HQTPMFHHQBRCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO/c15-12-5-3-4-11(8-12)9-14(10-16)7-2-1-6-13(14)17/h3-5,8H,1-2,6-7,9H2.
What are the key properties of 1-[(3-fluorophenyl)methyl]-2-oxocyclohexane-1-carbonitrile?
1-[(3-fluorophenyl)methyl]-2-oxocyclohexane-1-carbonitrile has a molecular weight of 231.27 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-2-oxocyclohexane-1-carbonitrile is sourced from PubChem (CID 65394821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).