1-(azepan-1-yl)-2-[(2,2-difluoro-3-hydroxypropyl)amino]propan-1-one

C12H22F2N2O2 — CID 106176934

IUPAC1-(azepan-1-yl)-2-[(2,2-difluoro-3-hydroxypropyl)amino]propan-1-one
SMILESCC(NCC(F)(F)CO)C(=O)N1CCCCCC1
InChIInChI=1S/C12H22F2N2O2/c1-10(15-8-12(13,14)9-17)11(18)16-6-4-2-3-5-7-16/h10,15,17H,2-9H2,1H3
InChIKeyWUUOTZJSELLDNX-UHFFFAOYSA-N
MW264.32 g/mol
LogP0.99
Rot. Bonds5

About 1-(azepan-1-yl)-2-[(2,2-difluoro-3-hydroxypropyl)amino]propan-1-one

1-(azepan-1-yl)-2-[(2,2-difluoro-3-hydroxypropyl)amino]propan-1-one (PubChem CID 106176934) has the molecular formula C12H22F2N2O2 and a molecular weight of 264.32 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[(2,2-difluoro-3-hydroxypropyl)amino]propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[(2,2-difluoro-3-hydroxypropyl)amino]propan-1-one
PubChem CID106176934
Molecular FormulaC12H22F2N2O2
Molecular Weight264.32 g/mol
Exact Mass264.16
IUPAC Name1-(azepan-1-yl)-2-[(2,2-difluoro-3-hydroxypropyl)amino]propan-1-one
SMILESCC(NCC(F)(F)CO)C(=O)N1CCCCCC1
InChIInChI=1S/C12H22F2N2O2/c1-10(15-8-12(13,14)9-17)11(18)16-6-4-2-3-5-7-16/h10,15,17H,2-9H2,1H3
InChIKeyWUUOTZJSELLDNX-UHFFFAOYSA-N
XLogP0.99
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(azepan-1-yl)-2-[(2,2-difluoro-3-hydroxypropyl)amino]propan-1-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-pyrrolidin-1-yl-2-(2,2,2-trifluoroethylamino)propan-1-one
CID 43089165
N-[2-methyl-1-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]propan-2-yl]methanesulfonamide
CID 63859159
2-[(4-hydroxy-2,2-dimethylbutyl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 114149934
2,2,2-trifluoro-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)acetamide
CID 62490280
2-[(2,2-difluoro-3-hydroxypropyl)amino]-1-piperidin-1-ylethanone
CID 106176895
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1-pyrrolidin-1-ylpropan-1-one
CID 107852687
1-piperidin-1-yl-2-(5,5,5-trifluoropentylamino)propan-1-one
CID 115518643
2-[(5-hydroxy-2,2-dimethylpentyl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 106147291
2-(2,3-dihydroxypropylamino)-1-piperidin-1-ylpropan-1-one
CID 66178031
1-pyrrolidin-1-yl-2-(5,5,5-trifluoropentylamino)propan-1-one
CID 113323218
3,3,3-trifluoro-2-[[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]methyl]propanenitrile
CID 103367515
2-(5-hydroxypentylamino)-1-piperidin-1-ylpropan-1-one
CID 113408435

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[(2,2-difluoro-3-hydroxypropyl)amino]propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-[(2,2-difluoro-3-hydroxypropyl)amino]propan-1-one (CID 106176934) is 1-(azepan-1-yl)-2-[(2,2-difluoro-3-hydroxypropyl)amino]propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-[(2,2-difluoro-3-hydroxypropyl)amino]propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-[(2,2-difluoro-3-hydroxypropyl)amino]propan-1-one is CC(NCC(F)(F)CO)C(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[(2,2-difluoro-3-hydroxypropyl)amino]propan-1-one?
The InChIKey is WUUOTZJSELLDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2N2O2/c1-10(15-8-12(13,14)9-17)11(18)16-6-4-2-3-5-7-16/h10,15,17H,2-9H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[(2,2-difluoro-3-hydroxypropyl)amino]propan-1-one?
1-(azepan-1-yl)-2-[(2,2-difluoro-3-hydroxypropyl)amino]propan-1-one has a molecular weight of 264.32 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[(2,2-difluoro-3-hydroxypropyl)amino]propan-1-one is sourced from PubChem (CID 106176934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).