1-(2-amino-4,6-difluorophenyl)-4-ethynylpyrrolidin-2-one

C12H10F2N2O — CID 168502733

IUPAC1-(2-amino-4,6-difluorophenyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2c(N)cc(F)cc2F)C1
InChIInChI=1S/C12H10F2N2O/c1-2-7-3-11(17)16(6-7)12-9(14)4-8(13)5-10(12)15/h1,4-5,7H,3,6,15H2
InChIKeyLJCMZWBFLZFLID-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.53
Rot. Bonds1

About 1-(2-amino-4,6-difluorophenyl)-4-ethynylpyrrolidin-2-one

1-(2-amino-4,6-difluorophenyl)-4-ethynylpyrrolidin-2-one (PubChem CID 168502733) has the molecular formula C12H10F2N2O and a molecular weight of 236.22 g/mol. Its IUPAC name is 1-(2-amino-4,6-difluorophenyl)-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-amino-4,6-difluorophenyl)-4-ethynylpyrrolidin-2-one
PubChem CID168502733
Molecular FormulaC12H10F2N2O
Molecular Weight236.22 g/mol
Exact Mass236.08
IUPAC Name1-(2-amino-4,6-difluorophenyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2c(N)cc(F)cc2F)C1
InChIInChI=1S/C12H10F2N2O/c1-2-7-3-11(17)16(6-7)12-9(14)4-8(13)5-10(12)15/h1,4-5,7H,3,6,15H2
InChIKeyLJCMZWBFLZFLID-UHFFFAOYSA-N
XLogP1.53
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-difluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502729
1-(2-amino-4,6-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168698300
1-(2-amino-4,6-difluorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168506053
1-(2-chloro-6-fluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168501997
1-(2-chloro-4,5-difluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502070
1-(4-bromo-2-fluoro-6-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168502037
1-(2-amino-4-fluoro-5-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168502010
2-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-fluorobenzonitrile
CID 168501908
1-(3-bromo-4-fluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502147
1-(2,6-dimethylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501354
1-(4-amino-2-chloro-3-pyridinyl)-4-ethynylpyrrolidin-2-one
CID 168502469
1-(2-amino-4,6-difluorophenyl)pyrrolidin-2-one
CID 81310286

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4,6-difluorophenyl)-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-(2-amino-4,6-difluorophenyl)-4-ethynylpyrrolidin-2-one (CID 168502733) is 1-(2-amino-4,6-difluorophenyl)-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-(2-amino-4,6-difluorophenyl)-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-(2-amino-4,6-difluorophenyl)-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(c2c(N)cc(F)cc2F)C1.
What is the InChIKey of 1-(2-amino-4,6-difluorophenyl)-4-ethynylpyrrolidin-2-one?
The InChIKey is LJCMZWBFLZFLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O/c1-2-7-3-11(17)16(6-7)12-9(14)4-8(13)5-10(12)15/h1,4-5,7H,3,6,15H2.
What are the key properties of 1-(2-amino-4,6-difluorophenyl)-4-ethynylpyrrolidin-2-one?
1-(2-amino-4,6-difluorophenyl)-4-ethynylpyrrolidin-2-one has a molecular weight of 236.22 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4,6-difluorophenyl)-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168502733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).