4-[4-[4-[(E)-4-fluorobut-2-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile

C23H36FN — CID 67589873

IUPAC4-[4-[4-[(E)-4-fluorobut-2-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile
SMILESN#CC1CCC(C2CCC(C3CCC(C/C=C/CF)CC3)CC2)CC1
InChIInChI=1S/C23H36FN/c24-16-2-1-3-18-4-8-20(9-5-18)22-12-14-23(15-13-22)21-10-6-19(17-25)7-11-21/h1-2,18-23H,3-16H2/b2-1+
InChIKeyFZZFTAJCECEDMI-OWOJBTEDSA-N
MW345.55 g/mol
LogP6.84
Rot. Bonds5

About 4-[4-[4-[(E)-4-fluorobut-2-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile

4-[4-[4-[(E)-4-fluorobut-2-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile (PubChem CID 67589873) has the molecular formula C23H36FN and a molecular weight of 345.55 g/mol. Its IUPAC name is 4-[4-[4-[(E)-4-fluorobut-2-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[4-[4-[(E)-4-fluorobut-2-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile
PubChem CID67589873
Molecular FormulaC23H36FN
Molecular Weight345.55 g/mol
Exact Mass345.28
IUPAC Name4-[4-[4-[(E)-4-fluorobut-2-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile
SMILESN#CC1CCC(C2CCC(C3CCC(C/C=C/CF)CC3)CC2)CC1
InChIInChI=1S/C23H36FN/c24-16-2-1-3-18-4-8-20(9-5-18)22-12-14-23(15-13-22)21-10-6-19(17-25)7-11-21/h1-2,18-23H,3-16H2/b2-1+
InChIKeyFZZFTAJCECEDMI-OWOJBTEDSA-N
XLogP6.84
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.55
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[4-[4-[(E)-4-fluorobut-2-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(E)-4-fluorobut-2-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-[4-[4-[(E)-4-fluorobut-2-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile (CID 67589873) is 4-[4-[4-[(E)-4-fluorobut-2-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[4-[4-[(E)-4-fluorobut-2-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[4-[4-[(E)-4-fluorobut-2-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile is N#CC1CCC(C2CCC(C3CCC(C/C=C/CF)CC3)CC2)CC1.
What is the InChIKey of 4-[4-[4-[(E)-4-fluorobut-2-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile?
The InChIKey is FZZFTAJCECEDMI-OWOJBTEDSA-N. The full InChI is InChI=1S/C23H36FN/c24-16-2-1-3-18-4-8-20(9-5-18)22-12-14-23(15-13-22)21-10-6-19(17-25)7-11-21/h1-2,18-23H,3-16H2/b2-1+.
What are the key properties of 4-[4-[4-[(E)-4-fluorobut-2-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile?
4-[4-[4-[(E)-4-fluorobut-2-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile has a molecular weight of 345.55 g/mol, XLogP of 6.84, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(E)-4-fluorobut-2-enyl]cyclohexyl]cyclohexyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 67589873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).