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

C8H9F2NO — CID 177014877

IUPAC1-(2-ethynyl-4,4-difluoropyrrolidin-1-yl)ethanone
SMILESC#CC1CC(F)(F)CN1C(C)=O
InChIInChI=1S/C8H9F2NO/c1-3-7-4-8(9,10)5-11(7)6(2)12/h1,7H,4-5H2,2H3
InChIKeyUWNYMQDKJRKLJU-UHFFFAOYSA-N
MW173.16 g/mol
LogP0.88
Rot. Bonds

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

1-(2-ethynyl-4,4-difluoropyrrolidin-1-yl)ethanone (PubChem CID 177014877) has the molecular formula C8H9F2NO and a molecular weight of 173.16 g/mol. Its IUPAC name is 1-(2-ethynyl-4,4-difluoropyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name1-(2-ethynyl-4,4-difluoropyrrolidin-1-yl)ethanone
PubChem CID177014877
Molecular FormulaC8H9F2NO
Molecular Weight173.16 g/mol
Exact Mass173.07
IUPAC Name1-(2-ethynyl-4,4-difluoropyrrolidin-1-yl)ethanone
SMILESC#CC1CC(F)(F)CN1C(C)=O
InChIInChI=1S/C8H9F2NO/c1-3-7-4-8(9,10)5-11(7)6(2)12/h1,7H,4-5H2,2H3
InChIKeyUWNYMQDKJRKLJU-UHFFFAOYSA-N
XLogP0.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.16
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;1-(2-ethynyl-4,4-difluoropyrrolidin-1-yl)ethanone
CID 177014876
tert-butyl (2S)-2-ethynyl-4,4-difluoropyrrolidine-1-carboxylate
CID 165431148
tert-butyl (2R)-2-ethynyl-4,4-difluoropyrrolidine-1-carboxylate
CID 163224641
1-(1-acetyl-4,4-difluoropyrrolidin-2-yl)ethanone
CID 21015975
1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 147076228
(2S)-1-tert-butyl-2-ethynyl-4,4-difluoropyrrolidine
CID 157285289
2-acetyl-4,4-difluoropyrrolidine-1-carboxylic acid
CID 174189890
[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 138683945
tert-butyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate
CID 74349844
4-(2-cyano-4,4-difluoropyrrolidin-1-yl)-4-oxobutanoic acid;ethane
CID 169106255
(2S)-1-[(2R)-2-amino-3-methylbutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile
CID 154590815
(2S)-1-(1-aminocyclopropanecarbonyl)-4,4-difluoropyrrolidine-2-carbonitrile
CID 138683715

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethynyl-4,4-difluoropyrrolidin-1-yl)ethanone?
The IUPAC name of 1-(2-ethynyl-4,4-difluoropyrrolidin-1-yl)ethanone (CID 177014877) is 1-(2-ethynyl-4,4-difluoropyrrolidin-1-yl)ethanone.
What is the SMILES notation for 1-(2-ethynyl-4,4-difluoropyrrolidin-1-yl)ethanone?
The canonical SMILES for 1-(2-ethynyl-4,4-difluoropyrrolidin-1-yl)ethanone is C#CC1CC(F)(F)CN1C(C)=O.
What is the InChIKey of 1-(2-ethynyl-4,4-difluoropyrrolidin-1-yl)ethanone?
The InChIKey is UWNYMQDKJRKLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2NO/c1-3-7-4-8(9,10)5-11(7)6(2)12/h1,7H,4-5H2,2H3.
What are the key properties of 1-(2-ethynyl-4,4-difluoropyrrolidin-1-yl)ethanone?
1-(2-ethynyl-4,4-difluoropyrrolidin-1-yl)ethanone has a molecular weight of 173.16 g/mol, XLogP of 0.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethynyl-4,4-difluoropyrrolidin-1-yl)ethanone is sourced from PubChem (CID 177014877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).