2-(2,3-difluorophenyl)-1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]ethanone

C12H12F3NO2 — CID 131947333

IUPAC2-(2,3-difluorophenyl)-1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]ethanone
SMILESO=C(Cc1cccc(F)c1F)N1C[C@@H](O)[C@H](F)C1
InChIInChI=1S/C12H12F3NO2/c13-8-3-1-2-7(12(8)15)4-11(18)16-5-9(14)10(17)6-16/h1-3,9-10,17H,4-6H2/t9-,10-/m1/s1
InChIKeyZEBLVZIVTZYHFK-NXEZZACHSA-N
MW259.23 g/mol
LogP1.05
Rot. Bonds2

About 2-(2,3-difluorophenyl)-1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]ethanone

2-(2,3-difluorophenyl)-1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]ethanone (PubChem CID 131947333) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is 2-(2,3-difluorophenyl)-1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-difluorophenyl)-1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]ethanone
PubChem CID131947333
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name2-(2,3-difluorophenyl)-1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]ethanone
SMILESO=C(Cc1cccc(F)c1F)N1C[C@@H](O)[C@H](F)C1
InChIInChI=1S/C12H12F3NO2/c13-8-3-1-2-7(12(8)15)4-11(18)16-5-9(14)10(17)6-16/h1-3,9-10,17H,4-6H2/t9-,10-/m1/s1
InChIKeyZEBLVZIVTZYHFK-NXEZZACHSA-N
XLogP1.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone
CID 81469146
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone;hydrochloride
CID 119934481
2-(2,3-difluorophenyl)-1-(3-pyridin-4-ylazetidin-1-yl)ethanone
CID 56911803
2-(2,3-difluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone
CID 135112704
1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(2,3-difluorophenyl)ethanone
CID 91786878
2-(2,3-difluorophenyl)-1-piperazin-1-ylethanone;hydrochloride
CID 119402946
(3S)-1-[2-(2,3-difluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 81126045
(1R,5S)-3-[2-(2,3-difluorophenyl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
CID 135106191
1-[2-(2,3-difluorophenyl)acetyl]-4-hydroxypiperidine-4-carboxylic acid
CID 120528129
1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2,3-difluorophenyl)ethanone
CID 114960255
2-[(2S)-4-[2-(2,3-difluorophenyl)acetyl]morpholin-2-yl]acetic acid
CID 124517152
2-(2-fluorophenyl)-1-(3,4,5-trimethylpiperazin-1-yl)ethanone
CID 110662366

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluorophenyl)-1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2,3-difluorophenyl)-1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]ethanone (CID 131947333) is 2-(2,3-difluorophenyl)-1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,3-difluorophenyl)-1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2,3-difluorophenyl)-1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]ethanone is O=C(Cc1cccc(F)c1F)N1C[C@@H](O)[C@H](F)C1.
What is the InChIKey of 2-(2,3-difluorophenyl)-1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]ethanone?
The InChIKey is ZEBLVZIVTZYHFK-NXEZZACHSA-N. The full InChI is InChI=1S/C12H12F3NO2/c13-8-3-1-2-7(12(8)15)4-11(18)16-5-9(14)10(17)6-16/h1-3,9-10,17H,4-6H2/t9-,10-/m1/s1.
What are the key properties of 2-(2,3-difluorophenyl)-1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]ethanone?
2-(2,3-difluorophenyl)-1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]ethanone has a molecular weight of 259.23 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluorophenyl)-1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 131947333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).