2-[(E)-2-[4-[4-(4-fluoro-4-methylcyclohexyl)pentan-2-yl]cyclohexyl]ethenyl]azepane

C26H46FN — CID 174019882

IUPAC2-[(E)-2-[4-[4-(4-fluoro-4-methylcyclohexyl)pentan-2-yl]cyclohexyl]ethenyl]azepane
SMILESCC(CC(C)C1CCC(C)(F)CC1)C1CCC(/C=C/C2CCCCCN2)CC1
InChIInChI=1S/C26H46FN/c1-20(19-21(2)24-14-16-26(3,27)17-15-24)23-11-8-22(9-12-23)10-13-25-7-5-4-6-18-28-25/h10,13,20-25,28H,4-9,11-12,14-19H2,1-3H3/b13-10+
InChIKeyATHPVVXLFKMDCY-JLHYYAGUSA-N
MW391.66 g/mol
LogP7.46
Rot. Bonds6

About 2-[(E)-2-[4-[4-(4-fluoro-4-methylcyclohexyl)pentan-2-yl]cyclohexyl]ethenyl]azepane

2-[(E)-2-[4-[4-(4-fluoro-4-methylcyclohexyl)pentan-2-yl]cyclohexyl]ethenyl]azepane (PubChem CID 174019882) has the molecular formula C26H46FN and a molecular weight of 391.66 g/mol. Its IUPAC name is 2-[(E)-2-[4-[4-(4-fluoro-4-methylcyclohexyl)pentan-2-yl]cyclohexyl]ethenyl]azepane.

Molecular Properties

Compound Name2-[(E)-2-[4-[4-(4-fluoro-4-methylcyclohexyl)pentan-2-yl]cyclohexyl]ethenyl]azepane
PubChem CID174019882
Molecular FormulaC26H46FN
Molecular Weight391.66 g/mol
Exact Mass391.36
IUPAC Name2-[(E)-2-[4-[4-(4-fluoro-4-methylcyclohexyl)pentan-2-yl]cyclohexyl]ethenyl]azepane
SMILESCC(CC(C)C1CCC(C)(F)CC1)C1CCC(/C=C/C2CCCCCN2)CC1
InChIInChI=1S/C26H46FN/c1-20(19-21(2)24-14-16-26(3,27)17-15-24)23-11-8-22(9-12-23)10-13-25-7-5-4-6-18-28-25/h10,13,20-25,28H,4-9,11-12,14-19H2,1-3H3/b13-10+
InChIKeyATHPVVXLFKMDCY-JLHYYAGUSA-N
XLogP7.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.66
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-[4-(4-fluoro-4-methylcyclohexyl)pentan-2-yl]cyclohexyl]ethenyl]azepane?
The IUPAC name of 2-[(E)-2-[4-[4-(4-fluoro-4-methylcyclohexyl)pentan-2-yl]cyclohexyl]ethenyl]azepane (CID 174019882) is 2-[(E)-2-[4-[4-(4-fluoro-4-methylcyclohexyl)pentan-2-yl]cyclohexyl]ethenyl]azepane.
What is the SMILES notation for 2-[(E)-2-[4-[4-(4-fluoro-4-methylcyclohexyl)pentan-2-yl]cyclohexyl]ethenyl]azepane?
The canonical SMILES for 2-[(E)-2-[4-[4-(4-fluoro-4-methylcyclohexyl)pentan-2-yl]cyclohexyl]ethenyl]azepane is CC(CC(C)C1CCC(C)(F)CC1)C1CCC(/C=C/C2CCCCCN2)CC1.
What is the InChIKey of 2-[(E)-2-[4-[4-(4-fluoro-4-methylcyclohexyl)pentan-2-yl]cyclohexyl]ethenyl]azepane?
The InChIKey is ATHPVVXLFKMDCY-JLHYYAGUSA-N. The full InChI is InChI=1S/C26H46FN/c1-20(19-21(2)24-14-16-26(3,27)17-15-24)23-11-8-22(9-12-23)10-13-25-7-5-4-6-18-28-25/h10,13,20-25,28H,4-9,11-12,14-19H2,1-3H3/b13-10+.
What are the key properties of 2-[(E)-2-[4-[4-(4-fluoro-4-methylcyclohexyl)pentan-2-yl]cyclohexyl]ethenyl]azepane?
2-[(E)-2-[4-[4-(4-fluoro-4-methylcyclohexyl)pentan-2-yl]cyclohexyl]ethenyl]azepane has a molecular weight of 391.66 g/mol, XLogP of 7.46, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-[4-(4-fluoro-4-methylcyclohexyl)pentan-2-yl]cyclohexyl]ethenyl]azepane is sourced from PubChem (CID 174019882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).