2-fluoro-5-[4-[4-[4-(4-propylphenyl)cyclohexyl]butyl]cyclohexyl]pent-2-enenitrile

C30H44FN — CID 54539025

IUPAC2-fluoro-5-[4-[4-[4-(4-propylphenyl)cyclohexyl]butyl]cyclohexyl]pent-2-enenitrile
SMILESCCCc1ccc(C2CCC(CCCCC3CCC(CCC=C(F)C#N)CC3)CC2)cc1
InChIInChI=1S/C30H44FN/c1-2-6-24-15-19-28(20-16-24)29-21-17-26(18-22-29)8-4-3-7-25-11-13-27(14-12-25)9-5-10-30(31)23-32/h10,15-16,19-20,25-27,29H,2-9,11-14,17-18,21-22H2,1H3
InChIKeyZBUYFJIYNDFJOU-UHFFFAOYSA-N
MW437.69 g/mol
LogP9.44
Rot. Bonds11

About 2-fluoro-5-[4-[4-[4-(4-propylphenyl)cyclohexyl]butyl]cyclohexyl]pent-2-enenitrile

2-fluoro-5-[4-[4-[4-(4-propylphenyl)cyclohexyl]butyl]cyclohexyl]pent-2-enenitrile (PubChem CID 54539025) has the molecular formula C30H44FN and a molecular weight of 437.69 g/mol. Its IUPAC name is 2-fluoro-5-[4-[4-[4-(4-propylphenyl)cyclohexyl]butyl]cyclohexyl]pent-2-enenitrile.

Molecular Properties

Compound Name2-fluoro-5-[4-[4-[4-(4-propylphenyl)cyclohexyl]butyl]cyclohexyl]pent-2-enenitrile
PubChem CID54539025
Molecular FormulaC30H44FN
Molecular Weight437.69 g/mol
Exact Mass437.35
IUPAC Name2-fluoro-5-[4-[4-[4-(4-propylphenyl)cyclohexyl]butyl]cyclohexyl]pent-2-enenitrile
SMILESCCCc1ccc(C2CCC(CCCCC3CCC(CCC=C(F)C#N)CC3)CC2)cc1
InChIInChI=1S/C30H44FN/c1-2-6-24-15-19-28(20-16-24)29-21-17-26(18-22-29)8-4-3-7-25-11-13-27(14-12-25)9-5-10-30(31)23-32/h10,15-16,19-20,25-27,29H,2-9,11-14,17-18,21-22H2,1H3
InChIKeyZBUYFJIYNDFJOU-UHFFFAOYSA-N
XLogP9.44
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.69
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-fluoro-5-[4-[4-[4-(4-propylphenyl)cyclohexyl]butyl]cyclohexyl]pent-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
5-[4-[(E)-2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile
CID 67590277
5-[4-[2-(4-butylphenyl)ethyl]cyclohexyl]-2-fluoropent-2-enenitrile
CID 54245341
(Z)-2-fluoro-5-[4-[2-[4-(4-fluorophenyl)cyclohexyl]ethyl]cyclohexyl]pent-2-enenitrile
CID 67590863
2-fluoro-5-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]pent-2-enenitrile
CID 54300257
1-(4-heptylcyclohexyl)-4-propylbenzene
CID 14941603
5-[4-[4-(3,4-difluorophenyl)butyl]cyclohexyl]-2-fluoropent-2-enenitrile
CID 54246631
1-[4-(4-fluorobut-3-enyl)cyclohexyl]-4-propylbenzene
CID 54484505
1-(4-hexylcyclohexyl)-4-(4-propylphenyl)benzene
CID 20539374
1-(4-heptylcyclohexyl)-4-(4-propylphenyl)benzene
CID 20538985
(E)-5-[4-[1-[4-(4-propylphenyl)cyclohexyl]ethenyl]cyclohexyl]pent-2-enenitrile
CID 19612897

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[4-[4-[4-(4-propylphenyl)cyclohexyl]butyl]cyclohexyl]pent-2-enenitrile?
The IUPAC name of 2-fluoro-5-[4-[4-[4-(4-propylphenyl)cyclohexyl]butyl]cyclohexyl]pent-2-enenitrile (CID 54539025) is 2-fluoro-5-[4-[4-[4-(4-propylphenyl)cyclohexyl]butyl]cyclohexyl]pent-2-enenitrile.
What is the SMILES notation for 2-fluoro-5-[4-[4-[4-(4-propylphenyl)cyclohexyl]butyl]cyclohexyl]pent-2-enenitrile?
The canonical SMILES for 2-fluoro-5-[4-[4-[4-(4-propylphenyl)cyclohexyl]butyl]cyclohexyl]pent-2-enenitrile is CCCc1ccc(C2CCC(CCCCC3CCC(CCC=C(F)C#N)CC3)CC2)cc1.
What is the InChIKey of 2-fluoro-5-[4-[4-[4-(4-propylphenyl)cyclohexyl]butyl]cyclohexyl]pent-2-enenitrile?
The InChIKey is ZBUYFJIYNDFJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44FN/c1-2-6-24-15-19-28(20-16-24)29-21-17-26(18-22-29)8-4-3-7-25-11-13-27(14-12-25)9-5-10-30(31)23-32/h10,15-16,19-20,25-27,29H,2-9,11-14,17-18,21-22H2,1H3.
What are the key properties of 2-fluoro-5-[4-[4-[4-(4-propylphenyl)cyclohexyl]butyl]cyclohexyl]pent-2-enenitrile?
2-fluoro-5-[4-[4-[4-(4-propylphenyl)cyclohexyl]butyl]cyclohexyl]pent-2-enenitrile has a molecular weight of 437.69 g/mol, XLogP of 9.44, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[4-[4-[4-(4-propylphenyl)cyclohexyl]butyl]cyclohexyl]pent-2-enenitrile is sourced from PubChem (CID 54539025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).