1-[(2S)-1-acetyl-4,4-difluoropyrrolidin-2-yl]ethanone

C8H11F2NO2 — CID 58606335

IUPAC1-[(2S)-1-acetyl-4,4-difluoropyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1CC(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/t7-/m0/s1
InChIKeyOCHLBEIAUFBUQT-ZETCQYMHSA-N
MW191.18 g/mol
LogP0.83
Rot. Bonds1

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

1-[(2S)-1-acetyl-4,4-difluoropyrrolidin-2-yl]ethanone (PubChem CID 58606335) has the molecular formula C8H11F2NO2 and a molecular weight of 191.18 g/mol. Its IUPAC name is 1-[(2S)-1-acetyl-4,4-difluoropyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-1-acetyl-4,4-difluoropyrrolidin-2-yl]ethanone
PubChem CID58606335
Molecular FormulaC8H11F2NO2
Molecular Weight191.18 g/mol
Exact Mass191.08
IUPAC Name1-[(2S)-1-acetyl-4,4-difluoropyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1CC(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/t7-/m0/s1
InChIKeyOCHLBEIAUFBUQT-ZETCQYMHSA-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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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-acetyl-4,4-difluoropyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[(2S)-1-acetyl-4,4-difluoropyrrolidin-2-yl]ethanone (CID 58606335) is 1-[(2S)-1-acetyl-4,4-difluoropyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[(2S)-1-acetyl-4,4-difluoropyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[(2S)-1-acetyl-4,4-difluoropyrrolidin-2-yl]ethanone is CC(=O)[C@@H]1CC(F)(F)CN1C(C)=O.
What is the InChIKey of 1-[(2S)-1-acetyl-4,4-difluoropyrrolidin-2-yl]ethanone?
The InChIKey is OCHLBEIAUFBUQT-ZETCQYMHSA-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/t7-/m0/s1.
What are the key properties of 1-[(2S)-1-acetyl-4,4-difluoropyrrolidin-2-yl]ethanone?
1-[(2S)-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-[(2S)-1-acetyl-4,4-difluoropyrrolidin-2-yl]ethanone is sourced from PubChem (CID 58606335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).