6-(2,3-difluorophenyl)-3-propan-2-yl-1-(2,2,2-trifluoroethyl)azepan-2-one

C17H20F5NO — CID 91087112

IUPAC6-(2,3-difluorophenyl)-3-propan-2-yl-1-(2,2,2-trifluoroethyl)azepan-2-one
SMILESCC(C)C1CCC(c2cccc(F)c2F)CN(CC(F)(F)F)C1=O
InChIInChI=1S/C17H20F5NO/c1-10(2)12-7-6-11(13-4-3-5-14(18)15(13)19)8-23(16(12)24)9-17(20,21)22/h3-5,10-12H,6-9H2,1-2H3
InChIKeyHBQIYHCSBWHTGH-UHFFFAOYSA-N
MW349.34 g/mol
LogP4.51
Rot. Bonds3

About 6-(2,3-difluorophenyl)-3-propan-2-yl-1-(2,2,2-trifluoroethyl)azepan-2-one

6-(2,3-difluorophenyl)-3-propan-2-yl-1-(2,2,2-trifluoroethyl)azepan-2-one (PubChem CID 91087112) has the molecular formula C17H20F5NO and a molecular weight of 349.34 g/mol. Its IUPAC name is 6-(2,3-difluorophenyl)-3-propan-2-yl-1-(2,2,2-trifluoroethyl)azepan-2-one.

Molecular Properties

Compound Name6-(2,3-difluorophenyl)-3-propan-2-yl-1-(2,2,2-trifluoroethyl)azepan-2-one
PubChem CID91087112
Molecular FormulaC17H20F5NO
Molecular Weight349.34 g/mol
Exact Mass349.15
IUPAC Name6-(2,3-difluorophenyl)-3-propan-2-yl-1-(2,2,2-trifluoroethyl)azepan-2-one
SMILESCC(C)C1CCC(c2cccc(F)c2F)CN(CC(F)(F)F)C1=O
InChIInChI=1S/C17H20F5NO/c1-10(2)12-7-6-11(13-4-3-5-14(18)15(13)19)8-23(16(12)24)9-17(20,21)22/h3-5,10-12H,6-9H2,1-2H3
InChIKeyHBQIYHCSBWHTGH-UHFFFAOYSA-N
XLogP4.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 6-(2,3-difluorophenyl)-3-propan-2-yl-1-(2,2,2-trifluoroethyl)azepan-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

[6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamic acid
CID 77307610
tert-butyl-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamic acid
CID 66939064
tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamate
CID 86595042
N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 45487059
(6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)azepan-2-one
CID 143201239
tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 21114341
3-amino-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)azepan-2-one
CID 22293239
CID 68741617
CID 68741617
3-(2,3-difluorophenyl)-1-propan-2-ylpyrrolidin-2-one
CID 123616336
3-(2,3-difluorophenyl)-1-methylpyrrolidine
CID 67174874
1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-olate
CID 24821431
3-(2,3-difluorophenyl)-1-propan-2-ylazetidine
CID 169030280

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-difluorophenyl)-3-propan-2-yl-1-(2,2,2-trifluoroethyl)azepan-2-one?
The IUPAC name of 6-(2,3-difluorophenyl)-3-propan-2-yl-1-(2,2,2-trifluoroethyl)azepan-2-one (CID 91087112) is 6-(2,3-difluorophenyl)-3-propan-2-yl-1-(2,2,2-trifluoroethyl)azepan-2-one.
What is the SMILES notation for 6-(2,3-difluorophenyl)-3-propan-2-yl-1-(2,2,2-trifluoroethyl)azepan-2-one?
The canonical SMILES for 6-(2,3-difluorophenyl)-3-propan-2-yl-1-(2,2,2-trifluoroethyl)azepan-2-one is CC(C)C1CCC(c2cccc(F)c2F)CN(CC(F)(F)F)C1=O.
What is the InChIKey of 6-(2,3-difluorophenyl)-3-propan-2-yl-1-(2,2,2-trifluoroethyl)azepan-2-one?
The InChIKey is HBQIYHCSBWHTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F5NO/c1-10(2)12-7-6-11(13-4-3-5-14(18)15(13)19)8-23(16(12)24)9-17(20,21)22/h3-5,10-12H,6-9H2,1-2H3.
What are the key properties of 6-(2,3-difluorophenyl)-3-propan-2-yl-1-(2,2,2-trifluoroethyl)azepan-2-one?
6-(2,3-difluorophenyl)-3-propan-2-yl-1-(2,2,2-trifluoroethyl)azepan-2-one has a molecular weight of 349.34 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-difluorophenyl)-3-propan-2-yl-1-(2,2,2-trifluoroethyl)azepan-2-one is sourced from PubChem (CID 91087112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).