3-[4-[2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoroprop-2-enenitrile

C25H32FN — CID 54411037

IUPAC3-[4-[2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoroprop-2-enenitrile
SMILESCCc1ccc(C2CCC(C=CC3CCC(C=C(F)C#N)CC3)CC2)cc1
InChIInChI=1S/C25H32FN/c1-2-19-9-13-23(14-10-19)24-15-11-21(12-16-24)4-3-20-5-7-22(8-6-20)17-25(26)18-27/h3-4,9-10,13-14,17,20-22,24H,2,5-8,11-12,15-16H2,1H3
InChIKeyVUDPENSJLCHIKT-UHFFFAOYSA-N
MW365.54 g/mol
LogP7.26
Rot. Bonds5

About 3-[4-[2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoroprop-2-enenitrile

3-[4-[2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoroprop-2-enenitrile (PubChem CID 54411037) has the molecular formula C25H32FN and a molecular weight of 365.54 g/mol. Its IUPAC name is 3-[4-[2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoroprop-2-enenitrile.

Molecular Properties

Compound Name3-[4-[2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoroprop-2-enenitrile
PubChem CID54411037
Molecular FormulaC25H32FN
Molecular Weight365.54 g/mol
Exact Mass365.25
IUPAC Name3-[4-[2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoroprop-2-enenitrile
SMILESCCc1ccc(C2CCC(C=CC3CCC(C=C(F)C#N)CC3)CC2)cc1
InChIInChI=1S/C25H32FN/c1-2-19-9-13-23(14-10-19)24-15-11-21(12-16-24)4-3-20-5-7-22(8-6-20)17-25(26)18-27/h3-4,9-10,13-14,17,20-22,24H,2,5-8,11-12,15-16H2,1H3
InChIKeyVUDPENSJLCHIKT-UHFFFAOYSA-N
XLogP7.26
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.54
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[4-(4-ethylphenyl)cyclohexyl]cyclohexyl]-2-fluoropenta-2,4-dienenitrile
CID 54232791
5-[4-[(E)-2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile
CID 67590277
(E)-2-fluoro-3-[4-(4-heptylphenyl)cyclohexyl]prop-2-enenitrile
CID 19613074
4-[4-[4-(2-cyano-2-fluoroethenyl)cyclohexyl]cyclohexyl]benzonitrile
CID 54128510
(E)-2-fluoro-3-[4-[[4-(4-pentylphenyl)cyclohexyl]oxymethyl]cyclohexyl]prop-2-enenitrile
CID 19613344
(E)-2-fluoro-3-[4-[[4-(4-heptylphenyl)cyclohexyl]methoxy]cyclohexyl]prop-2-enenitrile
CID 19612761
(Z)-2-fluoro-3-[4-[2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethyl]cyclohexyl]prop-2-enenitrile
CID 67590520
[4-(2-cyano-2-fluoroethenyl)cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate
CID 54478833
(Z)-2-fluoro-3-[4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexyl]prop-2-enenitrile
CID 67589332
1-ethyl-4-[4-[4-[(E)-2-fluoroethenyl]cyclohexyl]cyclohexyl]benzene
CID 19798836
1-ethyl-4-[4-[4-[(E)-2-fluoroethenyl]cyclohexyl]phenyl]benzene
CID 19780938
[4-(4-pentylphenyl)cyclohexyl] 4-(2-cyano-2-fluoroethenyl)cyclohexane-1-carboxylate
CID 54000206

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoroprop-2-enenitrile?
The IUPAC name of 3-[4-[2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoroprop-2-enenitrile (CID 54411037) is 3-[4-[2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoroprop-2-enenitrile.
What is the SMILES notation for 3-[4-[2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoroprop-2-enenitrile?
The canonical SMILES for 3-[4-[2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoroprop-2-enenitrile is CCc1ccc(C2CCC(C=CC3CCC(C=C(F)C#N)CC3)CC2)cc1.
What is the InChIKey of 3-[4-[2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoroprop-2-enenitrile?
The InChIKey is VUDPENSJLCHIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN/c1-2-19-9-13-23(14-10-19)24-15-11-21(12-16-24)4-3-20-5-7-22(8-6-20)17-25(26)18-27/h3-4,9-10,13-14,17,20-22,24H,2,5-8,11-12,15-16H2,1H3.
What are the key properties of 3-[4-[2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoroprop-2-enenitrile?
3-[4-[2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoroprop-2-enenitrile has a molecular weight of 365.54 g/mol, XLogP of 7.26, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoroprop-2-enenitrile is sourced from PubChem (CID 54411037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).