1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]ethanone

C12H13F2NO — CID 115034874

IUPAC1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCC(F)(F)C2)cc1
InChIInChI=1S/C12H13F2NO/c1-9(16)10-2-4-11(5-3-10)15-7-6-12(13,14)8-15/h2-5H,6-8H2,1H3
InChIKeyOWRRXESAYNVCHX-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.73
Rot. Bonds2

About 1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]ethanone

1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]ethanone (PubChem CID 115034874) has the molecular formula C12H13F2NO and a molecular weight of 225.24 g/mol. Its IUPAC name is 1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]ethanone
PubChem CID115034874
Molecular FormulaC12H13F2NO
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCC(F)(F)C2)cc1
InChIInChI=1S/C12H13F2NO/c1-9(16)10-2-4-11(5-3-10)15-7-6-12(13,14)8-15/h2-5H,6-8H2,1H3
InChIKeyOWRRXESAYNVCHX-UHFFFAOYSA-N
XLogP2.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-difluoro-1-(4-fluorophenyl)pyrrolidine
CID 117007610
1-[4-(8-azaspiro[4.5]decan-8-yl)phenyl]ethanone
CID 63158848
1-[4-(4,4-diethylpiperidin-1-yl)phenyl]ethanone
CID 63158758
1-[4-(4-ethyl-4-methylpiperidin-1-yl)phenyl]ethanone
CID 63158711
ethane;1-(4-piperazin-1-ylphenyl)ethanone
CID 142085748
4-(3,3-difluoropyrrolidin-1-yl)-N-fluoroaniline
CID 155026115
1-[4-[4-(4-morpholin-4-ylphenyl)piperazin-1-yl]phenyl]ethanone
CID 20729332
methyl 5-(3,3-difluoropyrrolidin-1-yl)pyridine-2-carboxylate
CID 150740136
4-(4,4-dimethylpiperidin-1-yl)benzoic acid;ethane
CID 143852634
[4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]methanamine
CID 169489232
1-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone
CID 84785307
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-bromoethanone
CID 63681378

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]ethanone?
The IUPAC name of 1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]ethanone (CID 115034874) is 1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]ethanone is CC(=O)c1ccc(N2CCC(F)(F)C2)cc1.
What is the InChIKey of 1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]ethanone?
The InChIKey is OWRRXESAYNVCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO/c1-9(16)10-2-4-11(5-3-10)15-7-6-12(13,14)8-15/h2-5H,6-8H2,1H3.
What are the key properties of 1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]ethanone?
1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]ethanone has a molecular weight of 225.24 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]ethanone is sourced from PubChem (CID 115034874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).