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

C6H9F2NO — CID 21016049

IUPAC1-(4,4-difluoropyrrolidin-2-yl)ethanone
SMILESCC(=O)C1CC(F)(F)CN1
InChIInChI=1S/C6H9F2NO/c1-4(10)5-2-6(7,8)3-9-5/h5,9H,2-3H2,1H3
InChIKeyWDQGVOFOCJKLFV-UHFFFAOYSA-N
MW149.14 g/mol
LogP0.57
Rot. Bonds1

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

1-(4,4-difluoropyrrolidin-2-yl)ethanone (PubChem CID 21016049) has the molecular formula C6H9F2NO and a molecular weight of 149.14 g/mol. Its IUPAC name is 1-(4,4-difluoropyrrolidin-2-yl)ethanone.

Molecular Properties

Compound Name1-(4,4-difluoropyrrolidin-2-yl)ethanone
PubChem CID21016049
Molecular FormulaC6H9F2NO
Molecular Weight149.14 g/mol
Exact Mass149.07
IUPAC Name1-(4,4-difluoropyrrolidin-2-yl)ethanone
SMILESCC(=O)C1CC(F)(F)CN1
InChIInChI=1S/C6H9F2NO/c1-4(10)5-2-6(7,8)3-9-5/h5,9H,2-3H2,1H3
InChIKeyWDQGVOFOCJKLFV-UHFFFAOYSA-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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Related Compounds

2-Acetylpyrrolidine
CID 550747
1-[(2S)-pyrrolidin-2-yl]propan-1-one
CID 46863477
1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone
CID 67727416
1-[(2S,4S)-4-fluoropyrrolidin-2-yl]ethanone
CID 68047194
1-(Pyrrolidin-2-yl)propan-1-one
CID 15775374
1-[(2S)-pyrrolidin-2-yl]propan-1-one hydrochloride
CID 121552991
(S)-2-Acetyl-pyrrolidine
CID 10987973
(R)-2-Acetyl-pyrrolidine
CID 53824472
1-[(2S)-pyrrolidin-1-ium-2-yl]ethanone;2,2,2-trifluoroacetate
CID 10987972
(S)-pyrrolidin-2-yl-methylketone trifluoroacetic acid salt
CID 14287816
2,2,2-trifluoro-1-[(2S)-pyrrolidin-2-yl]ethanone
CID 18642602
2,2,2-Trifluoro-1-(pyrrolidin-2-yl)ethan-1-one
CID 22150430

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluoropyrrolidin-2-yl)ethanone?
The IUPAC name of 1-(4,4-difluoropyrrolidin-2-yl)ethanone (CID 21016049) is 1-(4,4-difluoropyrrolidin-2-yl)ethanone.
What is the SMILES notation for 1-(4,4-difluoropyrrolidin-2-yl)ethanone?
The canonical SMILES for 1-(4,4-difluoropyrrolidin-2-yl)ethanone is CC(=O)C1CC(F)(F)CN1.
What is the InChIKey of 1-(4,4-difluoropyrrolidin-2-yl)ethanone?
The InChIKey is WDQGVOFOCJKLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2NO/c1-4(10)5-2-6(7,8)3-9-5/h5,9H,2-3H2,1H3.
What are the key properties of 1-(4,4-difluoropyrrolidin-2-yl)ethanone?
1-(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-(4,4-difluoropyrrolidin-2-yl)ethanone is sourced from PubChem (CID 21016049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).