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

C6H9F2NO — CID 58605233

IUPAC1-[(2S)-4,4-difluoropyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1CC(F)(F)CN1
InChIInChI=1S/C6H9F2NO/c1-4(10)5-2-6(7,8)3-9-5/h5,9H,2-3H2,1H3/t5-/m0/s1
InChIKeyWDQGVOFOCJKLFV-YFKPBYRVSA-N
MW149.14 g/mol
LogP0.57
Rot. Bonds1

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

1-[(2S)-4,4-difluoropyrrolidin-2-yl]ethanone (PubChem CID 58605233) has the molecular formula C6H9F2NO and a molecular weight of 149.14 g/mol. Its IUPAC name is 1-[(2S)-4,4-difluoropyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4,4-difluoropyrrolidin-2-yl]ethanone
PubChem CID58605233
Molecular FormulaC6H9F2NO
Molecular Weight149.14 g/mol
Exact Mass149.07
IUPAC Name1-[(2S)-4,4-difluoropyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1CC(F)(F)CN1
InChIInChI=1S/C6H9F2NO/c1-4(10)5-2-6(7,8)3-9-5/h5,9H,2-3H2,1H3/t5-/m0/s1
InChIKeyWDQGVOFOCJKLFV-YFKPBYRVSA-N
XLogP0.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.14
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4,4-difluoropyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[(2S)-4,4-difluoropyrrolidin-2-yl]ethanone (CID 58605233) is 1-[(2S)-4,4-difluoropyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4,4-difluoropyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[(2S)-4,4-difluoropyrrolidin-2-yl]ethanone is CC(=O)[C@@H]1CC(F)(F)CN1.
What is the InChIKey of 1-[(2S)-4,4-difluoropyrrolidin-2-yl]ethanone?
The InChIKey is WDQGVOFOCJKLFV-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H9F2NO/c1-4(10)5-2-6(7,8)3-9-5/h5,9H,2-3H2,1H3/t5-/m0/s1.
What are the key properties of 1-[(2S)-4,4-difluoropyrrolidin-2-yl]ethanone?
1-[(2S)-4,4-difluoropyrrolidin-2-yl]ethanone has a molecular weight of 149.14 g/mol, XLogP of 0.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4,4-difluoropyrrolidin-2-yl]ethanone is sourced from PubChem (CID 58605233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).