2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzonitrile

C28H36FN — CID 18657439

IUPAC2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzonitrile
SMILESCCCCCC1CCC(/C=C/C#CC2CCC(c3ccc(C#N)c(F)c3)CC2)CC1
InChIInChI=1S/C28H36FN/c1-2-3-4-7-22-10-12-23(13-11-22)8-5-6-9-24-14-16-25(17-15-24)26-18-19-27(21-30)28(29)20-26/h5,8,18-20,22-25H,2-4,7,10-17H2,1H3/b8-5+
InChIKeyBYWHFWSWMQOVCN-VMPITWQZSA-N
MW405.60 g/mol
LogP7.92
Rot. Bonds6

About 2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzonitrile

2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzonitrile (PubChem CID 18657439) has the molecular formula C28H36FN and a molecular weight of 405.60 g/mol. Its IUPAC name is 2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzonitrile
PubChem CID18657439
Molecular FormulaC28H36FN
Molecular Weight405.60 g/mol
Exact Mass405.28
IUPAC Name2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzonitrile
SMILESCCCCCC1CCC(/C=C/C#CC2CCC(c3ccc(C#N)c(F)c3)CC2)CC1
InChIInChI=1S/C28H36FN/c1-2-3-4-7-22-10-12-23(13-11-22)8-5-6-9-24-14-16-25(17-15-24)26-18-19-27(21-30)28(29)20-26/h5,8,18-20,22-25H,2-4,7,10-17H2,1H3/b8-5+
InChIKeyBYWHFWSWMQOVCN-VMPITWQZSA-N
XLogP7.92
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.60
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzene
CID 54184964
1-methoxy-4-[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene
CID 54320735
2-fluoro-4-(4-hex-1-enylcyclohexyl)benzonitrile
CID 54394190
2,6-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 54532479
2-fluoro-4-[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]cyclohexyl]benzonitrile
CID 139629319
2-fluoro-4-(9-heptyl-6-silaspiro[5.5]undecan-3-yl)benzonitrile
CID 139675581
4-[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 18657444
1-pentyl-4-[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene
CID 54053960
4-[(2R,4aR,6R,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile
CID 20809571
2-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile
CID 54307762
2-fluoro-4-[(E)-4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile
CID 18657103
2-fluoro-4-[4-[4-(4-prop-2-enylcyclohexyl)butyl]cyclohexyl]benzonitrile
CID 67748222

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzonitrile (CID 18657439) is 2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzonitrile is CCCCCC1CCC(/C=C/C#CC2CCC(c3ccc(C#N)c(F)c3)CC2)CC1.
What is the InChIKey of 2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzonitrile?
The InChIKey is BYWHFWSWMQOVCN-VMPITWQZSA-N. The full InChI is InChI=1S/C28H36FN/c1-2-3-4-7-22-10-12-23(13-11-22)8-5-6-9-24-14-16-25(17-15-24)26-18-19-27(21-30)28(29)20-26/h5,8,18-20,22-25H,2-4,7,10-17H2,1H3/b8-5+.
What are the key properties of 2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzonitrile?
2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzonitrile has a molecular weight of 405.60 g/mol, XLogP of 7.92, 6 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-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzonitrile is sourced from PubChem (CID 18657439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).