2-fluoro-4-(4-hex-1-enylcyclohexyl)benzonitrile

C19H24FN — CID 54394190

IUPAC2-fluoro-4-(4-hex-1-enylcyclohexyl)benzonitrile
SMILESCCCCC=CC1CCC(c2ccc(C#N)c(F)c2)CC1
InChIInChI=1S/C19H24FN/c1-2-3-4-5-6-15-7-9-16(10-8-15)17-11-12-18(14-21)19(20)13-17/h5-6,11-13,15-16H,2-4,7-10H2,1H3
InChIKeyVITRQBOKYCSXFR-UHFFFAOYSA-N
MW285.41 g/mol
LogP5.72
Rot. Bonds5

About 2-fluoro-4-(4-hex-1-enylcyclohexyl)benzonitrile

2-fluoro-4-(4-hex-1-enylcyclohexyl)benzonitrile (PubChem CID 54394190) has the molecular formula C19H24FN and a molecular weight of 285.41 g/mol. Its IUPAC name is 2-fluoro-4-(4-hex-1-enylcyclohexyl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-(4-hex-1-enylcyclohexyl)benzonitrile
PubChem CID54394190
Molecular FormulaC19H24FN
Molecular Weight285.41 g/mol
Exact Mass285.19
IUPAC Name2-fluoro-4-(4-hex-1-enylcyclohexyl)benzonitrile
SMILESCCCCC=CC1CCC(c2ccc(C#N)c(F)c2)CC1
InChIInChI=1S/C19H24FN/c1-2-3-4-5-6-15-7-9-16(10-8-15)17-11-12-18(14-21)19(20)13-17/h5-6,11-13,15-16H,2-4,7-10H2,1H3
InChIKeyVITRQBOKYCSXFR-UHFFFAOYSA-N
XLogP5.72
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.41
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]cyclohexyl]benzonitrile
CID 139629319
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CID 19386548
1,2-difluoro-4-[4-[4-[(E)-hept-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 19779944
2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzonitrile
CID 18657439
2-fluoro-4-[(E)-4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile
CID 18657103
2-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile
CID 54307762
1-butyl-2,3-difluoro-4-[2-fluoro-4-[4-[4-[(E)-hex-1-enyl]cyclohexyl]cyclohexyl]phenyl]benzene
CID 20621677
2-fluoro-4-(4-fluorocyclohexyl)benzonitrile
CID 18344277
4-[(2R,4aR,6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile
CID 20809567
4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 139629362
2-fluoro-4-[4-[(E)-4-fluorobut-2-enyl]cyclohexyl]benzonitrile
CID 67590309
1-chloro-2-fluoro-4-[4-[2-[4-[(E)-pent-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene
CID 19094990

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(4-hex-1-enylcyclohexyl)benzonitrile?
The IUPAC name of 2-fluoro-4-(4-hex-1-enylcyclohexyl)benzonitrile (CID 54394190) is 2-fluoro-4-(4-hex-1-enylcyclohexyl)benzonitrile.
What is the SMILES notation for 2-fluoro-4-(4-hex-1-enylcyclohexyl)benzonitrile?
The canonical SMILES for 2-fluoro-4-(4-hex-1-enylcyclohexyl)benzonitrile is CCCCC=CC1CCC(c2ccc(C#N)c(F)c2)CC1.
What is the InChIKey of 2-fluoro-4-(4-hex-1-enylcyclohexyl)benzonitrile?
The InChIKey is VITRQBOKYCSXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN/c1-2-3-4-5-6-15-7-9-16(10-8-15)17-11-12-18(14-21)19(20)13-17/h5-6,11-13,15-16H,2-4,7-10H2,1H3.
What are the key properties of 2-fluoro-4-(4-hex-1-enylcyclohexyl)benzonitrile?
2-fluoro-4-(4-hex-1-enylcyclohexyl)benzonitrile has a molecular weight of 285.41 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(4-hex-1-enylcyclohexyl)benzonitrile is sourced from PubChem (CID 54394190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).