2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone

C12H13F2NO — CID 71683361

IUPAC2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone
SMILESO=C(Cc1ccc(F)c(F)c1)N1CCCC1
InChIInChI=1S/C12H13F2NO/c13-10-4-3-9(7-11(10)14)8-12(16)15-5-1-2-6-15/h3-4,7H,1-2,5-6,8H2
InChIKeyLOOLUGXTHIXHBO-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.13
Rot. Bonds2

About 2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone

2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone (PubChem CID 71683361) has the molecular formula C12H13F2NO and a molecular weight of 225.24 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone
PubChem CID71683361
Molecular FormulaC12H13F2NO
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone
SMILESO=C(Cc1ccc(F)c(F)c1)N1CCCC1
InChIInChI=1S/C12H13F2NO/c13-10-4-3-9(7-11(10)14)8-12(16)15-5-1-2-6-15/h3-4,7H,1-2,5-6,8H2
InChIKeyLOOLUGXTHIXHBO-UHFFFAOYSA-N
XLogP2.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3,4-difluorophenyl)-1-[(4S)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]ethanone
CID 124512436
1-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 60667511
4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]-4-oxobut-2-enoic acid
CID 6735027
1-[3-(bromomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 80661179
1-[2-(3,4-difluorophenyl)acetyl]-4-phenylpiperidine-4-carboxylic acid
CID 120512865
2-(3,4-difluorophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride
CID 119999486
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 124517338
3-[(3R)-1-[2-(3,4-difluorophenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124701583
2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone
CID 10422618
1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 110359111
1-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
CID 110798963
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 124517329

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone (CID 71683361) is 2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone is O=C(Cc1ccc(F)c(F)c1)N1CCCC1.
What is the InChIKey of 2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone?
The InChIKey is LOOLUGXTHIXHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO/c13-10-4-3-9(7-11(10)14)8-12(16)15-5-1-2-6-15/h3-4,7H,1-2,5-6,8H2.
What are the key properties of 2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone?
2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone has a molecular weight of 225.24 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 71683361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).