1-(1-acetyl-4,4-difluoropyrrolidin-2-yl)ethanone

C8H11F2NO2 — CID 21015975

IUPAC1-(1-acetyl-4,4-difluoropyrrolidin-2-yl)ethanone
SMILESCC(=O)C1CC(F)(F)CN1C(C)=O
InChIInChI=1S/C8H11F2NO2/c1-5(12)7-3-8(9,10)4-11(7)6(2)13/h7H,3-4H2,1-2H3
InChIKeyOCHLBEIAUFBUQT-UHFFFAOYSA-N
MW191.18 g/mol
LogP0.83
Rot. Bonds1

About 1-(1-acetyl-4,4-difluoropyrrolidin-2-yl)ethanone

1-(1-acetyl-4,4-difluoropyrrolidin-2-yl)ethanone (PubChem CID 21015975) has the molecular formula C8H11F2NO2 and a molecular weight of 191.18 g/mol. Its IUPAC name is 1-(1-acetyl-4,4-difluoropyrrolidin-2-yl)ethanone.

Molecular Properties

Compound Name1-(1-acetyl-4,4-difluoropyrrolidin-2-yl)ethanone
PubChem CID21015975
Molecular FormulaC8H11F2NO2
Molecular Weight191.18 g/mol
Exact Mass191.08
IUPAC Name1-(1-acetyl-4,4-difluoropyrrolidin-2-yl)ethanone
SMILESCC(=O)C1CC(F)(F)CN1C(C)=O
InChIInChI=1S/C8H11F2NO2/c1-5(12)7-3-8(9,10)4-11(7)6(2)13/h7H,3-4H2,1-2H3
InChIKeyOCHLBEIAUFBUQT-UHFFFAOYSA-N
XLogP0.83
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.18
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Tert-butyl 2-(2,2,2-trifluoroacetyl)pyrrolidine-1-carboxylate
CID 90656926
3,3,4,4,5,5,5-heptafluoro-2-oxo-N,N-di(propan-2-yl)pentanamide
CID 85943138
1-(2,2,2-Trifluoroacetyl)pyrrolidine-2-carbonyl fluoride
CID 177851596
2-Methyl-1-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]propan-1-one
CID 22953695
1-(2-Acetylpyrrolidin-1-yl)-2,2,2-trifluoroethanone
CID 22973135
(S)-tert-butyl 2-(2,2,2-trifluoroacetyl)pyrrolidine-1-carboxylate
CID 57726631
1-[1-(2-Bromoacetyl)pyrrolidin-2-yl]-2,2,2-trifluoroethanone
CID 57726774
1-[(2S)-1-acetyl-4,4-difluoropyrrolidin-2-yl]ethanone
CID 58606335
2-methyl-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]propan-1-one
CID 59038059
1-[(2S)-2-acetylpyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 59041040
1-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]ethanone
CID 59215643
Tert-butyl 2-acetyl-4,4-difluoropyrrolidine-1-carboxylate
CID 59853568

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetyl-4,4-difluoropyrrolidin-2-yl)ethanone?
The IUPAC name of 1-(1-acetyl-4,4-difluoropyrrolidin-2-yl)ethanone (CID 21015975) is 1-(1-acetyl-4,4-difluoropyrrolidin-2-yl)ethanone.
What is the SMILES notation for 1-(1-acetyl-4,4-difluoropyrrolidin-2-yl)ethanone?
The canonical SMILES for 1-(1-acetyl-4,4-difluoropyrrolidin-2-yl)ethanone is CC(=O)C1CC(F)(F)CN1C(C)=O.
What is the InChIKey of 1-(1-acetyl-4,4-difluoropyrrolidin-2-yl)ethanone?
The InChIKey is OCHLBEIAUFBUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2NO2/c1-5(12)7-3-8(9,10)4-11(7)6(2)13/h7H,3-4H2,1-2H3.
What are the key properties of 1-(1-acetyl-4,4-difluoropyrrolidin-2-yl)ethanone?
1-(1-acetyl-4,4-difluoropyrrolidin-2-yl)ethanone has a molecular weight of 191.18 g/mol, XLogP of 0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetyl-4,4-difluoropyrrolidin-2-yl)ethanone is sourced from PubChem (CID 21015975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).