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

C29H40FN — CID 67589751

IUPAC5-[4-[(E)-2-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile
SMILESCCCCc1ccc(C2CCC(/C=C/C3CCC(CCC=C(F)C#N)CC3)CC2)cc1
InChIInChI=1S/C29H40FN/c1-2-3-5-23-14-18-27(19-15-23)28-20-16-26(17-21-28)13-12-25-10-8-24(9-11-25)6-4-7-29(30)22-31/h7,12-15,18-19,24-26,28H,2-6,8-11,16-17,20-21H2,1H3/b13-12+,29-7?
InChIKeyBFSDXHUWGPAYSV-LPBAMBJBSA-N
MW421.64 g/mol
LogP8.82
Rot. Bonds9

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

5-[4-[(E)-2-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile (PubChem CID 67589751) has the molecular formula C29H40FN and a molecular weight of 421.64 g/mol. Its IUPAC name is 5-[4-[(E)-2-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile.

Molecular Properties

Compound Name5-[4-[(E)-2-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile
PubChem CID67589751
Molecular FormulaC29H40FN
Molecular Weight421.64 g/mol
Exact Mass421.31
IUPAC Name5-[4-[(E)-2-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile
SMILESCCCCc1ccc(C2CCC(/C=C/C3CCC(CCC=C(F)C#N)CC3)CC2)cc1
InChIInChI=1S/C29H40FN/c1-2-3-5-23-14-18-27(19-15-23)28-20-16-26(17-21-28)13-12-25-10-8-24(9-11-25)6-4-7-29(30)22-31/h7,12-15,18-19,24-26,28H,2-6,8-11,16-17,20-21H2,1H3/b13-12+,29-7?
InChIKeyBFSDXHUWGPAYSV-LPBAMBJBSA-N
XLogP8.82
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.64
LogP ≤ 58.82
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-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile
CID 67590277
2-fluoro-5-[4-[4-[4-(4-propylphenyl)cyclohexyl]butyl]cyclohexyl]pent-2-enenitrile
CID 54539025
5-[4-[2-(4-butylphenyl)ethyl]cyclohexyl]-2-fluoropent-2-enenitrile
CID 54245341
(Z)-2-fluoro-5-[4-[4-[4-(4-propylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile
CID 67590708
(E)-2-fluoro-3-[4-(4-heptylphenyl)cyclohexyl]prop-2-enenitrile
CID 19613074
(Z)-2-fluoro-5-[4-[2-[4-(4-fluorophenyl)cyclohexyl]ethyl]cyclohexyl]pent-2-enenitrile
CID 67590863
5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]cyclohexyl]penta-2,4-dienenitrile
CID 54348213
1-butyl-4-[4-[(E)-2-fluoroethenyl]cyclohexyl]benzene
CID 19798870
(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
(2E,4E)-7-[4-(4-butylphenyl)cyclohexyl]hepta-2,4-dienenitrile
CID 19613144
(4-hexylphenyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate
CID 54448925

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(E)-2-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile?
The IUPAC name of 5-[4-[(E)-2-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile (CID 67589751) is 5-[4-[(E)-2-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile.
What is the SMILES notation for 5-[4-[(E)-2-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile?
The canonical SMILES for 5-[4-[(E)-2-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile is CCCCc1ccc(C2CCC(/C=C/C3CCC(CCC=C(F)C#N)CC3)CC2)cc1.
What is the InChIKey of 5-[4-[(E)-2-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile?
The InChIKey is BFSDXHUWGPAYSV-LPBAMBJBSA-N. The full InChI is InChI=1S/C29H40FN/c1-2-3-5-23-14-18-27(19-15-23)28-20-16-26(17-21-28)13-12-25-10-8-24(9-11-25)6-4-7-29(30)22-31/h7,12-15,18-19,24-26,28H,2-6,8-11,16-17,20-21H2,1H3/b13-12+,29-7?.
What are the key properties of 5-[4-[(E)-2-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile?
5-[4-[(E)-2-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile has a molecular weight of 421.64 g/mol, XLogP of 8.82, 9 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-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile is sourced from PubChem (CID 67589751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).