1-[1-[(2,5-difluorophenyl)methyl]azepan-2-yl]propan-2-one

C16H21F2NO — CID 79559683

IUPAC1-[1-[(2,5-difluorophenyl)methyl]azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1Cc1cc(F)ccc1F
InChIInChI=1S/C16H21F2NO/c1-12(20)9-15-5-3-2-4-8-19(15)11-13-10-14(17)6-7-16(13)18/h6-7,10,15H,2-5,8-9,11H2,1H3
InChIKeySPHMUVFXLNGLOB-UHFFFAOYSA-N
MW281.35 g/mol
LogP3.69
Rot. Bonds4

About 1-[1-[(2,5-difluorophenyl)methyl]azepan-2-yl]propan-2-one

1-[1-[(2,5-difluorophenyl)methyl]azepan-2-yl]propan-2-one (PubChem CID 79559683) has the molecular formula C16H21F2NO and a molecular weight of 281.35 g/mol. Its IUPAC name is 1-[1-[(2,5-difluorophenyl)methyl]azepan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-[(2,5-difluorophenyl)methyl]azepan-2-yl]propan-2-one
PubChem CID79559683
Molecular FormulaC16H21F2NO
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name1-[1-[(2,5-difluorophenyl)methyl]azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1Cc1cc(F)ccc1F
InChIInChI=1S/C16H21F2NO/c1-12(20)9-15-5-3-2-4-8-19(15)11-13-10-14(17)6-7-16(13)18/h6-7,10,15H,2-5,8-9,11H2,1H3
InChIKeySPHMUVFXLNGLOB-UHFFFAOYSA-N
XLogP3.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[1-[(2,5-difluorophenyl)methyl]azepan-2-yl]propan-2-one 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-[1-[(5-chloro-2-fluorophenyl)methyl]azepan-2-yl]propan-2-one
CID 103046626
4-fluoro-3-[[2-(2-oxopropyl)piperidin-1-yl]methyl]benzonitrile
CID 79539115
3-[1-[(2,5-difluorophenyl)methyl]piperidin-2-yl]propanoic acid
CID 62215995
1-[(2,5-difluorophenyl)methyl]azepane-2-carboxylic acid
CID 64563952
1-[(2,5-difluorophenyl)methyl]piperidine-2-carboxylic acid
CID 3500116
3-amino-N-[[1-[(2,5-difluorophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120581300
1-[1-[(3,4-dimethylphenyl)methyl]azepan-2-yl]propan-2-one
CID 79560534
2-[(2-ethylpiperidin-1-yl)methyl]-4-fluorobenzoic acid
CID 107907513
ethyl (2R)-1-[(2,5-difluorophenyl)methyl]piperidine-2-carboxylate
CID 6938215
2-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 114866950
2-[1-[(5-fluoro-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 107701806
3-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-2-yl]propanoic acid
CID 105372416

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,5-difluorophenyl)methyl]azepan-2-yl]propan-2-one?
The IUPAC name of 1-[1-[(2,5-difluorophenyl)methyl]azepan-2-yl]propan-2-one (CID 79559683) is 1-[1-[(2,5-difluorophenyl)methyl]azepan-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-[(2,5-difluorophenyl)methyl]azepan-2-yl]propan-2-one?
The canonical SMILES for 1-[1-[(2,5-difluorophenyl)methyl]azepan-2-yl]propan-2-one is CC(=O)CC1CCCCCN1Cc1cc(F)ccc1F.
What is the InChIKey of 1-[1-[(2,5-difluorophenyl)methyl]azepan-2-yl]propan-2-one?
The InChIKey is SPHMUVFXLNGLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO/c1-12(20)9-15-5-3-2-4-8-19(15)11-13-10-14(17)6-7-16(13)18/h6-7,10,15H,2-5,8-9,11H2,1H3.
What are the key properties of 1-[1-[(2,5-difluorophenyl)methyl]azepan-2-yl]propan-2-one?
1-[1-[(2,5-difluorophenyl)methyl]azepan-2-yl]propan-2-one has a molecular weight of 281.35 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,5-difluorophenyl)methyl]azepan-2-yl]propan-2-one is sourced from PubChem (CID 79559683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).