1-ethyl-4-(2-fluoro-5-methylphenyl)azepan-4-ol

C15H22FNO — CID 65077601

IUPAC1-ethyl-4-(2-fluoro-5-methylphenyl)azepan-4-ol
SMILESCCN1CCCC(O)(c2cc(C)ccc2F)CC1
InChIInChI=1S/C15H22FNO/c1-3-17-9-4-7-15(18,8-10-17)13-11-12(2)5-6-14(13)16/h5-6,11,18H,3-4,7-10H2,1-2H3
InChIKeyCLYNMPKKFOFUQU-UHFFFAOYSA-N
MW251.34 g/mol
LogP2.83
Rot. Bonds2

About 1-ethyl-4-(2-fluoro-5-methylphenyl)azepan-4-ol

1-ethyl-4-(2-fluoro-5-methylphenyl)azepan-4-ol (PubChem CID 65077601) has the molecular formula C15H22FNO and a molecular weight of 251.34 g/mol. Its IUPAC name is 1-ethyl-4-(2-fluoro-5-methylphenyl)azepan-4-ol.

Molecular Properties

Compound Name1-ethyl-4-(2-fluoro-5-methylphenyl)azepan-4-ol
PubChem CID65077601
Molecular FormulaC15H22FNO
Molecular Weight251.34 g/mol
Exact Mass251.17
IUPAC Name1-ethyl-4-(2-fluoro-5-methylphenyl)azepan-4-ol
SMILESCCN1CCCC(O)(c2cc(C)ccc2F)CC1
InChIInChI=1S/C15H22FNO/c1-3-17-9-4-7-15(18,8-10-17)13-11-12(2)5-6-14(13)16/h5-6,11,18H,3-4,7-10H2,1-2H3
InChIKeyCLYNMPKKFOFUQU-UHFFFAOYSA-N
XLogP2.83
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.34
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-ethyl-4-(2-fluoro-5-methylphenyl)azepan-4-ol 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 1-ethyl-4-(2-fluoro-5-methylphenyl)azepan-4-ol?
The IUPAC name of 1-ethyl-4-(2-fluoro-5-methylphenyl)azepan-4-ol (CID 65077601) is 1-ethyl-4-(2-fluoro-5-methylphenyl)azepan-4-ol.
What is the SMILES notation for 1-ethyl-4-(2-fluoro-5-methylphenyl)azepan-4-ol?
The canonical SMILES for 1-ethyl-4-(2-fluoro-5-methylphenyl)azepan-4-ol is CCN1CCCC(O)(c2cc(C)ccc2F)CC1.
What is the InChIKey of 1-ethyl-4-(2-fluoro-5-methylphenyl)azepan-4-ol?
The InChIKey is CLYNMPKKFOFUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO/c1-3-17-9-4-7-15(18,8-10-17)13-11-12(2)5-6-14(13)16/h5-6,11,18H,3-4,7-10H2,1-2H3.
What are the key properties of 1-ethyl-4-(2-fluoro-5-methylphenyl)azepan-4-ol?
1-ethyl-4-(2-fluoro-5-methylphenyl)azepan-4-ol has a molecular weight of 251.34 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(2-fluoro-5-methylphenyl)azepan-4-ol is sourced from PubChem (CID 65077601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).