5-[4-[(E)-2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile

C27H36FN — CID 67590277

IUPAC5-[4-[(E)-2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile
SMILESCCc1ccc(C2CCC(/C=C/C3CCC(CCC=C(F)C#N)CC3)CC2)cc1
InChIInChI=1S/C27H36FN/c1-2-21-12-16-25(17-13-21)26-18-14-24(15-19-26)11-10-23-8-6-22(7-9-23)4-3-5-27(28)20-29/h5,10-13,16-17,22-24,26H,2-4,6-9,14-15,18-19H2,1H3/b11-10+,27-5?
InChIKeyOGTIVZUQYXSSGS-PLWACRGVSA-N
MW393.59 g/mol
LogP8.04
Rot. Bonds7

About 5-[4-[(E)-2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile

5-[4-[(E)-2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile (PubChem CID 67590277) has the molecular formula C27H36FN and a molecular weight of 393.59 g/mol. Its IUPAC name is 5-[4-[(E)-2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile.

Molecular Properties

Compound Name5-[4-[(E)-2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile
PubChem CID67590277
Molecular FormulaC27H36FN
Molecular Weight393.59 g/mol
Exact Mass393.28
IUPAC Name5-[4-[(E)-2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile
SMILESCCc1ccc(C2CCC(/C=C/C3CCC(CCC=C(F)C#N)CC3)CC2)cc1
InChIInChI=1S/C27H36FN/c1-2-21-12-16-25(17-13-21)26-18-14-24(15-19-26)11-10-23-8-6-22(7-9-23)4-3-5-27(28)20-29/h5,10-13,16-17,22-24,26H,2-4,6-9,14-15,18-19H2,1H3/b11-10+,27-5?
InChIKeyOGTIVZUQYXSSGS-PLWACRGVSA-N
XLogP8.04
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.59
LogP ≤ 58.04
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-[(E)-2-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile
CID 67589751
2-fluoro-5-[4-[4-[4-(4-propylphenyl)cyclohexyl]butyl]cyclohexyl]pent-2-enenitrile
CID 54539025
3-[4-[2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoroprop-2-enenitrile
CID 54411037
(Z)-2-fluoro-5-[4-[2-[4-(4-fluorophenyl)cyclohexyl]ethyl]cyclohexyl]pent-2-enenitrile
CID 67590863
5-[4-[4-(4-ethylphenyl)cyclohexyl]cyclohexyl]-2-fluoropenta-2,4-dienenitrile
CID 54232791
5-[4-[2-(4-butylphenyl)ethyl]cyclohexyl]-2-fluoropent-2-enenitrile
CID 54245341
4-[4-[[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl]oxymethyl]cyclohexyl]benzonitrile
CID 54125534
2-fluoro-5-[4-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile
CID 54267373
(Z)-2-fluoro-5-[4-[4-[4-(4-propylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile
CID 67590708
(Z)-5-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-2-fluoropent-2-enenitrile
CID 67589613
(Z)-2-fluoro-3-[4-[2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethyl]cyclohexyl]prop-2-enenitrile
CID 67590520
(Z)-5-[4-[[4-(3,4-difluorophenyl)cyclohexyl]methoxy]cyclohexyl]-2-fluoropent-2-enenitrile
CID 67590331

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(E)-2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile?
The IUPAC name of 5-[4-[(E)-2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile (CID 67590277) is 5-[4-[(E)-2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile.
What is the SMILES notation for 5-[4-[(E)-2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile?
The canonical SMILES for 5-[4-[(E)-2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile is CCc1ccc(C2CCC(/C=C/C3CCC(CCC=C(F)C#N)CC3)CC2)cc1.
What is the InChIKey of 5-[4-[(E)-2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile?
The InChIKey is OGTIVZUQYXSSGS-PLWACRGVSA-N. The full InChI is InChI=1S/C27H36FN/c1-2-21-12-16-25(17-13-21)26-18-14-24(15-19-26)11-10-23-8-6-22(7-9-23)4-3-5-27(28)20-29/h5,10-13,16-17,22-24,26H,2-4,6-9,14-15,18-19H2,1H3/b11-10+,27-5?.
What are the key properties of 5-[4-[(E)-2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile?
5-[4-[(E)-2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile has a molecular weight of 393.59 g/mol, XLogP of 8.04, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(E)-2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile is sourced from PubChem (CID 67590277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).