4-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]piperidine-4-carbonitrile

C13H17FN2 — CID 70881230

IUPAC4-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]piperidine-4-carbonitrile
SMILESN#CC1(CC2=CC=C(F)CC2)CCNCC1
InChIInChI=1S/C13H17FN2/c14-12-3-1-11(2-4-12)9-13(10-15)5-7-16-8-6-13/h1,3,16H,2,4-9H2
InChIKeyKOYFIYBCRGOEBI-UHFFFAOYSA-N
MW220.29 g/mol
LogP2.84
Rot. Bonds2

About 4-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]piperidine-4-carbonitrile

4-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]piperidine-4-carbonitrile (PubChem CID 70881230) has the molecular formula C13H17FN2 and a molecular weight of 220.29 g/mol. Its IUPAC name is 4-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]piperidine-4-carbonitrile
PubChem CID70881230
Molecular FormulaC13H17FN2
Molecular Weight220.29 g/mol
Exact Mass220.14
IUPAC Name4-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]piperidine-4-carbonitrile
SMILESN#CC1(CC2=CC=C(F)CC2)CCNCC1
InChIInChI=1S/C13H17FN2/c14-12-3-1-11(2-4-12)9-13(10-15)5-7-16-8-6-13/h1,3,16H,2,4-9H2
InChIKeyKOYFIYBCRGOEBI-UHFFFAOYSA-N
XLogP2.84
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]piperidine-4-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]piperidine-4-carbonitrile?
The IUPAC name of 4-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]piperidine-4-carbonitrile (CID 70881230) is 4-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]piperidine-4-carbonitrile.
What is the SMILES notation for 4-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]piperidine-4-carbonitrile?
The canonical SMILES for 4-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]piperidine-4-carbonitrile is N#CC1(CC2=CC=C(F)CC2)CCNCC1.
What is the InChIKey of 4-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]piperidine-4-carbonitrile?
The InChIKey is KOYFIYBCRGOEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2/c14-12-3-1-11(2-4-12)9-13(10-15)5-7-16-8-6-13/h1,3,16H,2,4-9H2.
What are the key properties of 4-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]piperidine-4-carbonitrile?
4-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]piperidine-4-carbonitrile has a molecular weight of 220.29 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 70881230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).