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

C23H32FN — CID 54245341

IUPAC5-[4-[2-(4-butylphenyl)ethyl]cyclohexyl]-2-fluoropent-2-enenitrile
SMILESCCCCc1ccc(CCC2CCC(CCC=C(F)C#N)CC2)cc1
InChIInChI=1S/C23H32FN/c1-2-3-5-19-8-12-21(13-9-19)16-17-22-14-10-20(11-15-22)6-4-7-23(24)18-25/h7-9,12-13,20,22H,2-6,10-11,14-17H2,1H3
InChIKeyQSXBATLAMYQQOK-UHFFFAOYSA-N
MW341.51 g/mol
LogP6.93
Rot. Bonds9

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

5-[4-[2-(4-butylphenyl)ethyl]cyclohexyl]-2-fluoropent-2-enenitrile (PubChem CID 54245341) has the molecular formula C23H32FN and a molecular weight of 341.51 g/mol. Its IUPAC name is 5-[4-[2-(4-butylphenyl)ethyl]cyclohexyl]-2-fluoropent-2-enenitrile.

Molecular Properties

Compound Name5-[4-[2-(4-butylphenyl)ethyl]cyclohexyl]-2-fluoropent-2-enenitrile
PubChem CID54245341
Molecular FormulaC23H32FN
Molecular Weight341.51 g/mol
Exact Mass341.25
IUPAC Name5-[4-[2-(4-butylphenyl)ethyl]cyclohexyl]-2-fluoropent-2-enenitrile
SMILESCCCCc1ccc(CCC2CCC(CCC=C(F)C#N)CC2)cc1
InChIInChI=1S/C23H32FN/c1-2-3-5-19-8-12-21(13-9-19)16-17-22-14-10-20(11-15-22)6-4-7-23(24)18-25/h7-9,12-13,20,22H,2-6,10-11,14-17H2,1H3
InChIKeyQSXBATLAMYQQOK-UHFFFAOYSA-N
XLogP6.93
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.51
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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
(Z)-2-fluoro-5-[4-[4-[4-(4-propylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile
CID 67590708
2-fluoro-5-[4-[4-[4-(4-propylphenyl)cyclohexyl]butyl]cyclohexyl]pent-2-enenitrile
CID 54539025
(4-hexylphenyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate
CID 54448925
(Z)-5-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-2-fluoropent-2-enenitrile
CID 67589613
2-fluoro-5-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]pent-2-enenitrile
CID 54300257
5-[4-[4-(3,4-difluorophenyl)butyl]cyclohexyl]-2-fluoropent-2-enenitrile
CID 54246631
5-[4-[(E)-2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile
CID 67590277
[4-[2-(4-butylphenyl)ethyl]cyclohexyl]methanamine
CID 59546082
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
5-[4-[2-(4-propylphenyl)ethyl]cyclohexyl]pent-2-enenitrile
CID 54469260
(Z)-2-fluoro-5-[4-[2-[4-(4-fluorophenyl)cyclohexyl]ethyl]cyclohexyl]pent-2-enenitrile
CID 67590863

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(4-butylphenyl)ethyl]cyclohexyl]-2-fluoropent-2-enenitrile?
The IUPAC name of 5-[4-[2-(4-butylphenyl)ethyl]cyclohexyl]-2-fluoropent-2-enenitrile (CID 54245341) is 5-[4-[2-(4-butylphenyl)ethyl]cyclohexyl]-2-fluoropent-2-enenitrile.
What is the SMILES notation for 5-[4-[2-(4-butylphenyl)ethyl]cyclohexyl]-2-fluoropent-2-enenitrile?
The canonical SMILES for 5-[4-[2-(4-butylphenyl)ethyl]cyclohexyl]-2-fluoropent-2-enenitrile is CCCCc1ccc(CCC2CCC(CCC=C(F)C#N)CC2)cc1.
What is the InChIKey of 5-[4-[2-(4-butylphenyl)ethyl]cyclohexyl]-2-fluoropent-2-enenitrile?
The InChIKey is QSXBATLAMYQQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN/c1-2-3-5-19-8-12-21(13-9-19)16-17-22-14-10-20(11-15-22)6-4-7-23(24)18-25/h7-9,12-13,20,22H,2-6,10-11,14-17H2,1H3.
What are the key properties of 5-[4-[2-(4-butylphenyl)ethyl]cyclohexyl]-2-fluoropent-2-enenitrile?
5-[4-[2-(4-butylphenyl)ethyl]cyclohexyl]-2-fluoropent-2-enenitrile has a molecular weight of 341.51 g/mol, XLogP of 6.93, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(4-butylphenyl)ethyl]cyclohexyl]-2-fluoropent-2-enenitrile is sourced from PubChem (CID 54245341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).