2-[3-fluoro-3-[(E)-prop-1-enyl]cyclohexyl]acetonitrile

C11H16FN — CID 178160467

IUPAC2-[3-fluoro-3-[(E)-prop-1-enyl]cyclohexyl]acetonitrile
SMILESC/C=C/C1(F)CCCC(CC#N)C1
InChIInChI=1S/C11H16FN/c1-2-6-11(12)7-3-4-10(9-11)5-8-13/h2,6,10H,3-5,7,9H2,1H3/b6-2+
InChIKeyNWPIHJHOHKUQOF-QHHAFSJGSA-N
MW181.25 g/mol
LogP3.37
Rot. Bonds2

About 2-[3-fluoro-3-[(E)-prop-1-enyl]cyclohexyl]acetonitrile

2-[3-fluoro-3-[(E)-prop-1-enyl]cyclohexyl]acetonitrile (PubChem CID 178160467) has the molecular formula C11H16FN and a molecular weight of 181.25 g/mol. Its IUPAC name is 2-[3-fluoro-3-[(E)-prop-1-enyl]cyclohexyl]acetonitrile.

Molecular Properties

Compound Name2-[3-fluoro-3-[(E)-prop-1-enyl]cyclohexyl]acetonitrile
PubChem CID178160467
Molecular FormulaC11H16FN
Molecular Weight181.25 g/mol
Exact Mass181.13
IUPAC Name2-[3-fluoro-3-[(E)-prop-1-enyl]cyclohexyl]acetonitrile
SMILESC/C=C/C1(F)CCCC(CC#N)C1
InChIInChI=1S/C11H16FN/c1-2-6-11(12)7-3-4-10(9-11)5-8-13/h2,6,10H,3-5,7,9H2,1H3/b6-2+
InChIKeyNWPIHJHOHKUQOF-QHHAFSJGSA-N
XLogP3.37
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.25
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[3-fluoro-3-[(E)-prop-1-enyl]cyclohexyl]acetonitrile 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

3-Cyclohexene-1-carbonitrile, 4-(4-methyl-3-penten-1-yl)-
CID 89014
3-Cyclohexene-1-carbonitrile, 3-(4-methyl-3-penten-1-yl)-
CID 107099
(Z)-12-methyltetradec-3-enenitrile
CID 139591509
12-Methyltetradec-3-enenitrile
CID 162814667
Bicyclo(3.3.1)non-6-ene-3-carbonitrile
CID 12518438
3-(4-Methylcyclohex-3-en-1-yl)butanenitrile
CID 590500
4-(3-Ethylpentan-2-yl)cyclopent-2-ene-1-carbonitrile
CID 134224192
3-Cyclohexene-1-carbonitrile, 2-(4-methyl-3-penten-1-yl)-
CID 107100
4-[2-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]ethyl]cyclohexane-1-carbonitrile
CID 19695247
4-[2-[4-[(E)-7-fluorohept-3-enyl]cyclohexyl]ethyl]cyclohexane-1-carbonitrile
CID 19695271
4-[4-[(E)-6-fluorohex-3-enyl]cyclohexen-1-yl]cyclohexane-1-carbonitrile
CID 19695420
4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexane-1-carbonitrile
CID 19695483

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-3-[(E)-prop-1-enyl]cyclohexyl]acetonitrile?
The IUPAC name of 2-[3-fluoro-3-[(E)-prop-1-enyl]cyclohexyl]acetonitrile (CID 178160467) is 2-[3-fluoro-3-[(E)-prop-1-enyl]cyclohexyl]acetonitrile.
What is the SMILES notation for 2-[3-fluoro-3-[(E)-prop-1-enyl]cyclohexyl]acetonitrile?
The canonical SMILES for 2-[3-fluoro-3-[(E)-prop-1-enyl]cyclohexyl]acetonitrile is C/C=C/C1(F)CCCC(CC#N)C1.
What is the InChIKey of 2-[3-fluoro-3-[(E)-prop-1-enyl]cyclohexyl]acetonitrile?
The InChIKey is NWPIHJHOHKUQOF-QHHAFSJGSA-N. The full InChI is InChI=1S/C11H16FN/c1-2-6-11(12)7-3-4-10(9-11)5-8-13/h2,6,10H,3-5,7,9H2,1H3/b6-2+.
What are the key properties of 2-[3-fluoro-3-[(E)-prop-1-enyl]cyclohexyl]acetonitrile?
2-[3-fluoro-3-[(E)-prop-1-enyl]cyclohexyl]acetonitrile has a molecular weight of 181.25 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-3-[(E)-prop-1-enyl]cyclohexyl]acetonitrile is sourced from PubChem (CID 178160467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).