1-(3,5-difluorophenyl)-4-ethynylpyrrolidin-2-one

C12H9F2NO — CID 168502729

IUPAC1-(3,5-difluorophenyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2cc(F)cc(F)c2)C1
InChIInChI=1S/C12H9F2NO/c1-2-8-3-12(16)15(7-8)11-5-9(13)4-10(14)6-11/h1,4-6,8H,3,7H2
InChIKeyGFHMCRKHHLREAU-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.95
Rot. Bonds1

About 1-(3,5-difluorophenyl)-4-ethynylpyrrolidin-2-one

1-(3,5-difluorophenyl)-4-ethynylpyrrolidin-2-one (PubChem CID 168502729) has the molecular formula C12H9F2NO and a molecular weight of 221.21 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-4-ethynylpyrrolidin-2-one
PubChem CID168502729
Molecular FormulaC12H9F2NO
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name1-(3,5-difluorophenyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2cc(F)cc(F)c2)C1
InChIInChI=1S/C12H9F2NO/c1-2-8-3-12(16)15(7-8)11-5-9(13)4-10(14)6-11/h1,4-6,8H,3,7H2
InChIKeyGFHMCRKHHLREAU-UHFFFAOYSA-N
XLogP1.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.95
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

1-(2-amino-4,6-difluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502733
1-(3-bromo-4-fluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502147
1-(3-chloro-5-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501294
1-[3-bromo-5-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one
CID 168502675
4-ethynyl-1-(4-methylphenyl)pyrrolidin-2-one
CID 168501132
1-(2-chloro-4,5-difluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502070
1-[(3,5-difluorophenyl)methyl]-4-ethynylpyrrolidin-2-one
CID 168501805
1-(3-amino-4-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501179
3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile
CID 168502803
4-ethynyl-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 168500928
4-ethynyl-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 168501478
4-ethynyl-1-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]pyrrolidin-2-one
CID 168501883

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-(3,5-difluorophenyl)-4-ethynylpyrrolidin-2-one (CID 168502729) is 1-(3,5-difluorophenyl)-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-(3,5-difluorophenyl)-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-(3,5-difluorophenyl)-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(c2cc(F)cc(F)c2)C1.
What is the InChIKey of 1-(3,5-difluorophenyl)-4-ethynylpyrrolidin-2-one?
The InChIKey is GFHMCRKHHLREAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO/c1-2-8-3-12(16)15(7-8)11-5-9(13)4-10(14)6-11/h1,4-6,8H,3,7H2.
What are the key properties of 1-(3,5-difluorophenyl)-4-ethynylpyrrolidin-2-one?
1-(3,5-difluorophenyl)-4-ethynylpyrrolidin-2-one has a molecular weight of 221.21 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168502729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).