2-fluoro-4-[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]cyclohexyl]benzonitrile

C24H32FN — CID 139629319

IUPAC2-fluoro-4-[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]cyclohexyl]benzonitrile
SMILESCC1CCC(/C=C/CCC2CCC(c3ccc(C#N)c(F)c3)CC2)CC1
InChIInChI=1S/C24H32FN/c1-18-6-8-19(9-7-18)4-2-3-5-20-10-12-21(13-11-20)22-14-15-23(17-26)24(25)16-22/h2,4,14-16,18-21H,3,5-13H2,1H3/b4-2+
InChIKeyOUGPDKNJNRJQCF-DUXPYHPUSA-N
MW353.53 g/mol
LogP7.13
Rot. Bonds5

About 2-fluoro-4-[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]cyclohexyl]benzonitrile

2-fluoro-4-[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]cyclohexyl]benzonitrile (PubChem CID 139629319) has the molecular formula C24H32FN and a molecular weight of 353.53 g/mol. Its IUPAC name is 2-fluoro-4-[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]cyclohexyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]cyclohexyl]benzonitrile
PubChem CID139629319
Molecular FormulaC24H32FN
Molecular Weight353.53 g/mol
Exact Mass353.25
IUPAC Name2-fluoro-4-[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]cyclohexyl]benzonitrile
SMILESCC1CCC(/C=C/CCC2CCC(c3ccc(C#N)c(F)c3)CC2)CC1
InChIInChI=1S/C24H32FN/c1-18-6-8-19(9-7-18)4-2-3-5-20-10-12-21(13-11-20)22-14-15-23(17-26)24(25)16-22/h2,4,14-16,18-21H,3,5-13H2,1H3/b4-2+
InChIKeyOUGPDKNJNRJQCF-DUXPYHPUSA-N
XLogP7.13
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.53
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(4-hex-1-enylcyclohexyl)benzonitrile
CID 54394190
1-chloro-4-[4-[(E)-4-(4-methylcyclohexyl)but-1-enyl]cyclohexyl]benzene
CID 139629318
2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzonitrile
CID 18657439
2-fluoro-4-[4-[2-[4-[(E)-3-fluoroprop-2-enyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile
CID 67859298
2-fluoro-4-[4-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]cyclohexyl]benzonitrile
CID 19386548
2-fluoro-4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]benzonitrile
CID 19695389
4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 139629362
1-chloro-2-fluoro-4-[4-[2-[4-[(E)-pent-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene
CID 19094990
2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexyl]-1-(trifluoromethyl)benzene
CID 139629397
1-butoxy-2,3-difluoro-4-[2-fluoro-4-[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene
CID 118888425
2-fluoro-4-(4-hept-6-enylcyclohexyl)benzonitrile
CID 21292386
1,2-difluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene
CID 19695333

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]cyclohexyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]cyclohexyl]benzonitrile (CID 139629319) is 2-fluoro-4-[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]cyclohexyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]cyclohexyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]cyclohexyl]benzonitrile is CC1CCC(/C=C/CCC2CCC(c3ccc(C#N)c(F)c3)CC2)CC1.
What is the InChIKey of 2-fluoro-4-[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]cyclohexyl]benzonitrile?
The InChIKey is OUGPDKNJNRJQCF-DUXPYHPUSA-N. The full InChI is InChI=1S/C24H32FN/c1-18-6-8-19(9-7-18)4-2-3-5-20-10-12-21(13-11-20)22-14-15-23(17-26)24(25)16-22/h2,4,14-16,18-21H,3,5-13H2,1H3/b4-2+.
What are the key properties of 2-fluoro-4-[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]cyclohexyl]benzonitrile?
2-fluoro-4-[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]cyclohexyl]benzonitrile has a molecular weight of 353.53 g/mol, XLogP of 7.13, 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-[(E)-4-(4-methylcyclohexyl)but-3-enyl]cyclohexyl]benzonitrile is sourced from PubChem (CID 139629319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).