1-[2-(2,4-difluorophenyl)ethyl]-6-oxopiperidine-3-carbonitrile

C14H14F2N2O — CID 116837830

IUPAC1-[2-(2,4-difluorophenyl)ethyl]-6-oxopiperidine-3-carbonitrile
SMILESN#CC1CCC(=O)N(CCc2ccc(F)cc2F)C1
InChIInChI=1S/C14H14F2N2O/c15-12-3-2-11(13(16)7-12)5-6-18-9-10(8-17)1-4-14(18)19/h2-3,7,10H,1,4-6,9H2
InChIKeyAJNLDIRKHZTWIA-UHFFFAOYSA-N
MW264.27 g/mol
LogP2.27
Rot. Bonds3

About 1-[2-(2,4-difluorophenyl)ethyl]-6-oxopiperidine-3-carbonitrile

1-[2-(2,4-difluorophenyl)ethyl]-6-oxopiperidine-3-carbonitrile (PubChem CID 116837830) has the molecular formula C14H14F2N2O and a molecular weight of 264.27 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenyl)ethyl]-6-oxopiperidine-3-carbonitrile.

Molecular Properties

Compound Name1-[2-(2,4-difluorophenyl)ethyl]-6-oxopiperidine-3-carbonitrile
PubChem CID116837830
Molecular FormulaC14H14F2N2O
Molecular Weight264.27 g/mol
Exact Mass264.11
IUPAC Name1-[2-(2,4-difluorophenyl)ethyl]-6-oxopiperidine-3-carbonitrile
SMILESN#CC1CCC(=O)N(CCc2ccc(F)cc2F)C1
InChIInChI=1S/C14H14F2N2O/c15-12-3-2-11(13(16)7-12)5-6-18-9-10(8-17)1-4-14(18)19/h2-3,7,10H,1,4-6,9H2
InChIKeyAJNLDIRKHZTWIA-UHFFFAOYSA-N
XLogP2.27
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[2-(2,4-difluorophenyl)ethyl]-6-oxopiperidine-3-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-[2-(1-benzofuran-3-yl)ethyl]-6-oxopiperidine-3-carbonitrile
CID 116837850
1-[2-(5-chlorothiophen-2-yl)ethyl]-6-oxopiperidine-3-carbonitrile
CID 116837824
1-[(2,4-dimethylphenyl)methyl]-6-oxopiperidine-3-carbonitrile
CID 116837935
1-(3-methylbutyl)-6-oxopiperidine-3-carbonitrile
CID 116837809
1-[(3-fluoro-4-methoxyphenyl)methyl]-6-oxopiperidine-3-carbonitrile
CID 116837933
1-[2-(2-bromophenoxy)ethyl]-6-oxopiperidine-3-carbonitrile
CID 116820351
1-[(2,4-difluorophenyl)methyl]-5-[methyl-(1-methylpiperidin-4-yl)amino]azepan-2-one
CID 56853426
1-[2-(4-fluorophenyl)ethyl]-2-oxopiperidine-4-carbonitrile
CID 116837872
1-[2-(3-fluorophenoxy)ethyl]-5-oxopyrrolidine-3-carbonitrile
CID 82086762
1-[3-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]piperidin-2-one
CID 45237321
1-[2-(4-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxylic acid
CID 62302897
5-[(2,4-difluorophenyl)methyl]pyrrolidin-2-one
CID 104687134

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluorophenyl)ethyl]-6-oxopiperidine-3-carbonitrile?
The IUPAC name of 1-[2-(2,4-difluorophenyl)ethyl]-6-oxopiperidine-3-carbonitrile (CID 116837830) is 1-[2-(2,4-difluorophenyl)ethyl]-6-oxopiperidine-3-carbonitrile.
What is the SMILES notation for 1-[2-(2,4-difluorophenyl)ethyl]-6-oxopiperidine-3-carbonitrile?
The canonical SMILES for 1-[2-(2,4-difluorophenyl)ethyl]-6-oxopiperidine-3-carbonitrile is N#CC1CCC(=O)N(CCc2ccc(F)cc2F)C1.
What is the InChIKey of 1-[2-(2,4-difluorophenyl)ethyl]-6-oxopiperidine-3-carbonitrile?
The InChIKey is AJNLDIRKHZTWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O/c15-12-3-2-11(13(16)7-12)5-6-18-9-10(8-17)1-4-14(18)19/h2-3,7,10H,1,4-6,9H2.
What are the key properties of 1-[2-(2,4-difluorophenyl)ethyl]-6-oxopiperidine-3-carbonitrile?
1-[2-(2,4-difluorophenyl)ethyl]-6-oxopiperidine-3-carbonitrile has a molecular weight of 264.27 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-difluorophenyl)ethyl]-6-oxopiperidine-3-carbonitrile is sourced from PubChem (CID 116837830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).