2-(azepan-1-ylmethyl)-1-(4-fluoro-3-methylphenyl)cyclohexan-1-ol

C20H30FNO — CID 10125712

IUPAC2-(azepan-1-ylmethyl)-1-(4-fluoro-3-methylphenyl)cyclohexan-1-ol
SMILESCc1cc(C2(O)CCCCC2CN2CCCCCC2)ccc1F
InChIInChI=1S/C20H30FNO/c1-16-14-17(9-10-19(16)21)20(23)11-5-4-8-18(20)15-22-12-6-2-3-7-13-22/h9-10,14,18,23H,2-8,11-13,15H2,1H3
InChIKeyDXWCPAOKPNPNCW-UHFFFAOYSA-N
MW319.46 g/mol
LogP4.39
Rot. Bonds3

About 2-(azepan-1-ylmethyl)-1-(4-fluoro-3-methylphenyl)cyclohexan-1-ol

2-(azepan-1-ylmethyl)-1-(4-fluoro-3-methylphenyl)cyclohexan-1-ol (PubChem CID 10125712) has the molecular formula C20H30FNO and a molecular weight of 319.46 g/mol. Its IUPAC name is 2-(azepan-1-ylmethyl)-1-(4-fluoro-3-methylphenyl)cyclohexan-1-ol.

Molecular Properties

Compound Name2-(azepan-1-ylmethyl)-1-(4-fluoro-3-methylphenyl)cyclohexan-1-ol
PubChem CID10125712
Molecular FormulaC20H30FNO
Molecular Weight319.46 g/mol
Exact Mass319.23
IUPAC Name2-(azepan-1-ylmethyl)-1-(4-fluoro-3-methylphenyl)cyclohexan-1-ol
SMILESCc1cc(C2(O)CCCCC2CN2CCCCCC2)ccc1F
InChIInChI=1S/C20H30FNO/c1-16-14-17(9-10-19(16)21)20(23)11-5-4-8-18(20)15-22-12-6-2-3-7-13-22/h9-10,14,18,23H,2-8,11-13,15H2,1H3
InChIKeyDXWCPAOKPNPNCW-UHFFFAOYSA-N
XLogP4.39
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.46
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylmethyl)-1-(4-fluoro-3-methylphenyl)cyclohexan-1-ol?
The IUPAC name of 2-(azepan-1-ylmethyl)-1-(4-fluoro-3-methylphenyl)cyclohexan-1-ol (CID 10125712) is 2-(azepan-1-ylmethyl)-1-(4-fluoro-3-methylphenyl)cyclohexan-1-ol.
What is the SMILES notation for 2-(azepan-1-ylmethyl)-1-(4-fluoro-3-methylphenyl)cyclohexan-1-ol?
The canonical SMILES for 2-(azepan-1-ylmethyl)-1-(4-fluoro-3-methylphenyl)cyclohexan-1-ol is Cc1cc(C2(O)CCCCC2CN2CCCCCC2)ccc1F.
What is the InChIKey of 2-(azepan-1-ylmethyl)-1-(4-fluoro-3-methylphenyl)cyclohexan-1-ol?
The InChIKey is DXWCPAOKPNPNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FNO/c1-16-14-17(9-10-19(16)21)20(23)11-5-4-8-18(20)15-22-12-6-2-3-7-13-22/h9-10,14,18,23H,2-8,11-13,15H2,1H3.
What are the key properties of 2-(azepan-1-ylmethyl)-1-(4-fluoro-3-methylphenyl)cyclohexan-1-ol?
2-(azepan-1-ylmethyl)-1-(4-fluoro-3-methylphenyl)cyclohexan-1-ol has a molecular weight of 319.46 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylmethyl)-1-(4-fluoro-3-methylphenyl)cyclohexan-1-ol is sourced from PubChem (CID 10125712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).