4-[2-[4-[(E)-6-fluorohex-5-enyl]cyclohexyl]ethyl]benzonitrile

C21H28FN — CID 19798829

IUPAC4-[2-[4-[(E)-6-fluorohex-5-enyl]cyclohexyl]ethyl]benzonitrile
SMILESN#Cc1ccc(CCC2CCC(CCCC/C=C/F)CC2)cc1
InChIInChI=1S/C21H28FN/c22-16-4-2-1-3-5-18-6-8-19(9-7-18)10-11-20-12-14-21(17-23)15-13-20/h4,12-16,18-19H,1-3,5-11H2/b16-4+
InChIKeyNDOXOMQIVJKXOA-AYSLTRBKSA-N
MW313.46 g/mol
LogP6.34
Rot. Bonds8

About 4-[2-[4-[(E)-6-fluorohex-5-enyl]cyclohexyl]ethyl]benzonitrile

4-[2-[4-[(E)-6-fluorohex-5-enyl]cyclohexyl]ethyl]benzonitrile (PubChem CID 19798829) has the molecular formula C21H28FN and a molecular weight of 313.46 g/mol. Its IUPAC name is 4-[2-[4-[(E)-6-fluorohex-5-enyl]cyclohexyl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-[(E)-6-fluorohex-5-enyl]cyclohexyl]ethyl]benzonitrile
PubChem CID19798829
Molecular FormulaC21H28FN
Molecular Weight313.46 g/mol
Exact Mass313.22
IUPAC Name4-[2-[4-[(E)-6-fluorohex-5-enyl]cyclohexyl]ethyl]benzonitrile
SMILESN#Cc1ccc(CCC2CCC(CCCC/C=C/F)CC2)cc1
InChIInChI=1S/C21H28FN/c22-16-4-2-1-3-5-18-6-8-19(9-7-18)10-11-20-12-14-21(17-23)15-13-20/h4,12-16,18-19H,1-3,5-11H2/b16-4+
InChIKeyNDOXOMQIVJKXOA-AYSLTRBKSA-N
XLogP6.34
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.46
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[2-[4-[(E)-7-fluorohept-6-enyl]cyclohexyl]ethyl]benzonitrile
CID 19781026
4-[2-[4-(5-fluoropent-3-enyl)cyclohexyl]ethyl]benzonitrile
CID 54111541
4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 54171729
4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 14439252
4-[2-(4-but-2-enylcyclohexyl)ethyl]benzonitrile
CID 57157511
1-[(E)-4-fluorobut-3-enyl]-4-[2-(4-propylcyclohexyl)ethyl]benzene
CID 19798745
4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 22886911
4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]benzonitrile
CID 67786658
4-[2-(4-oxocyclohexyl)ethyl]benzonitrile
CID 19739318
4-[2-[(1R,3R)-3-[2-(4-cyanophenyl)ethyl]cyclohexyl]ethyl]benzonitrile
CID 163271987
4-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzonitrile
CID 15131486
4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]benzonitrile
CID 67894424

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(E)-6-fluorohex-5-enyl]cyclohexyl]ethyl]benzonitrile?
The IUPAC name of 4-[2-[4-[(E)-6-fluorohex-5-enyl]cyclohexyl]ethyl]benzonitrile (CID 19798829) is 4-[2-[4-[(E)-6-fluorohex-5-enyl]cyclohexyl]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[4-[(E)-6-fluorohex-5-enyl]cyclohexyl]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[4-[(E)-6-fluorohex-5-enyl]cyclohexyl]ethyl]benzonitrile is N#Cc1ccc(CCC2CCC(CCCC/C=C/F)CC2)cc1.
What is the InChIKey of 4-[2-[4-[(E)-6-fluorohex-5-enyl]cyclohexyl]ethyl]benzonitrile?
The InChIKey is NDOXOMQIVJKXOA-AYSLTRBKSA-N. The full InChI is InChI=1S/C21H28FN/c22-16-4-2-1-3-5-18-6-8-19(9-7-18)10-11-20-12-14-21(17-23)15-13-20/h4,12-16,18-19H,1-3,5-11H2/b16-4+.
What are the key properties of 4-[2-[4-[(E)-6-fluorohex-5-enyl]cyclohexyl]ethyl]benzonitrile?
4-[2-[4-[(E)-6-fluorohex-5-enyl]cyclohexyl]ethyl]benzonitrile has a molecular weight of 313.46 g/mol, XLogP of 6.34, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(E)-6-fluorohex-5-enyl]cyclohexyl]ethyl]benzonitrile is sourced from PubChem (CID 19798829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).