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

C13H11F2NO — CID 168501805

IUPAC1-[(3,5-difluorophenyl)methyl]-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(Cc2cc(F)cc(F)c2)C1
InChIInChI=1S/C13H11F2NO/c1-2-9-5-13(17)16(7-9)8-10-3-11(14)6-12(15)4-10/h1,3-4,6,9H,5,7-8H2
InChIKeyHFZFLGZUOUHMFL-UHFFFAOYSA-N
MW235.23 g/mol
LogP1.95
Rot. Bonds2

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

1-[(3,5-difluorophenyl)methyl]-4-ethynylpyrrolidin-2-one (PubChem CID 168501805) has the molecular formula C13H11F2NO and a molecular weight of 235.23 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-4-ethynylpyrrolidin-2-one
PubChem CID168501805
Molecular FormulaC13H11F2NO
Molecular Weight235.23 g/mol
Exact Mass235.08
IUPAC Name1-[(3,5-difluorophenyl)methyl]-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(Cc2cc(F)cc(F)c2)C1
InChIInChI=1S/C13H11F2NO/c1-2-9-5-13(17)16(7-9)8-10-3-11(14)6-12(15)4-10/h1,3-4,6,9H,5,7-8H2
InChIKeyHFZFLGZUOUHMFL-UHFFFAOYSA-N
XLogP1.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
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-[(3,5-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 45032320
4-ethynyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-2-one
CID 168501821
4-ethynyl-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one
CID 168501779
4-ethynyl-1-[(3-phenylphenyl)methyl]pyrrolidin-2-one
CID 168501804
4-[(4-ethynyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid
CID 168501757
1-[[3-(difluoromethoxy)phenyl]methyl]-4-ethynylpyrrolidin-2-one
CID 168501837
4-ethynyl-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-one
CID 168500974
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-ethynylpyrrolidin-2-one
CID 168501746
4-ethynyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-2-one
CID 168500349
1-[(3-fluoro-5-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691160
4-ethynyl-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 168501874
4-ethynyl-1-(1H-indazol-6-ylmethyl)pyrrolidin-2-one
CID 168501809

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-4-ethynylpyrrolidin-2-one (CID 168501805) is 1-[(3,5-difluorophenyl)methyl]-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(Cc2cc(F)cc(F)c2)C1.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-4-ethynylpyrrolidin-2-one?
The InChIKey is HFZFLGZUOUHMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO/c1-2-9-5-13(17)16(7-9)8-10-3-11(14)6-12(15)4-10/h1,3-4,6,9H,5,7-8H2.
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-4-ethynylpyrrolidin-2-one?
1-[(3,5-difluorophenyl)methyl]-4-ethynylpyrrolidin-2-one has a molecular weight of 235.23 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methyl]-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168501805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).