1-[(3,4-difluorophenyl)methyl]-4-(hydroxymethyl)azepan-4-ol

C14H19F2NO2 — CID 56886709

IUPAC1-[(3,4-difluorophenyl)methyl]-4-(hydroxymethyl)azepan-4-ol
SMILESOCC1(O)CCCN(Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C14H19F2NO2/c15-12-3-2-11(8-13(12)16)9-17-6-1-4-14(19,10-18)5-7-17/h2-3,8,18-19H,1,4-7,9-10H2
InChIKeyHQAYHBQYEFQQKI-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.67
Rot. Bonds3

About 1-[(3,4-difluorophenyl)methyl]-4-(hydroxymethyl)azepan-4-ol

1-[(3,4-difluorophenyl)methyl]-4-(hydroxymethyl)azepan-4-ol (PubChem CID 56886709) has the molecular formula C14H19F2NO2 and a molecular weight of 271.31 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-4-(hydroxymethyl)azepan-4-ol.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-4-(hydroxymethyl)azepan-4-ol
PubChem CID56886709
Molecular FormulaC14H19F2NO2
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name1-[(3,4-difluorophenyl)methyl]-4-(hydroxymethyl)azepan-4-ol
SMILESOCC1(O)CCCN(Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C14H19F2NO2/c15-12-3-2-11(8-13(12)16)9-17-6-1-4-14(19,10-18)5-7-17/h2-3,8,18-19H,1,4-7,9-10H2
InChIKeyHQAYHBQYEFQQKI-UHFFFAOYSA-N
XLogP1.67
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(3,4-difluorophenyl)methyl]-4-(hydroxymethyl)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

Related Compounds

1-[(3,5-difluoro-4-methoxyphenyl)methyl]-4-(hydroxymethyl)azepan-4-ol
CID 56883036
1-[(3,4-difluorophenyl)methyl]-3-methylpiperidin-3-ol
CID 115873594
4-(hydroxymethyl)-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol
CID 56908922
2-[4-[(3,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 65061399
2-[4-[[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]phenoxy]acetic acid
CID 99941147
8-[(3,4-difluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 59805850
(4R)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(hydroxymethyl)azepan-4-ol
CID 99937329
4-[(4,4-dimethylazepan-1-yl)methyl]-2-fluoroaniline
CID 65282779
2-fluoro-5-(pyrrolidin-1-ylmethyl)phenol
CID 117221584
(3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-(piperidin-1-ylmethyl)piperidin-2-one
CID 25294220
3-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]propanoic acid
CID 65053964
7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
CID 56909663

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-4-(hydroxymethyl)azepan-4-ol?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-4-(hydroxymethyl)azepan-4-ol (CID 56886709) is 1-[(3,4-difluorophenyl)methyl]-4-(hydroxymethyl)azepan-4-ol.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-4-(hydroxymethyl)azepan-4-ol?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-4-(hydroxymethyl)azepan-4-ol is OCC1(O)CCCN(Cc2ccc(F)c(F)c2)CC1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-4-(hydroxymethyl)azepan-4-ol?
The InChIKey is HQAYHBQYEFQQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO2/c15-12-3-2-11(8-13(12)16)9-17-6-1-4-14(19,10-18)5-7-17/h2-3,8,18-19H,1,4-7,9-10H2.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-4-(hydroxymethyl)azepan-4-ol?
1-[(3,4-difluorophenyl)methyl]-4-(hydroxymethyl)azepan-4-ol has a molecular weight of 271.31 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-4-(hydroxymethyl)azepan-4-ol is sourced from PubChem (CID 56886709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).