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

C12H8ClF2NO — CID 168502070

IUPAC1-(2-chloro-4,5-difluorophenyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2cc(F)c(F)cc2Cl)C1
InChIInChI=1S/C12H8ClF2NO/c1-2-7-3-12(17)16(6-7)11-5-10(15)9(14)4-8(11)13/h1,4-5,7H,3,6H2
InChIKeyFIMAIHSPSFBARO-UHFFFAOYSA-N
MW255.65 g/mol
LogP2.60
Rot. Bonds1

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

1-(2-chloro-4,5-difluorophenyl)-4-ethynylpyrrolidin-2-one (PubChem CID 168502070) has the molecular formula C12H8ClF2NO and a molecular weight of 255.65 g/mol. Its IUPAC name is 1-(2-chloro-4,5-difluorophenyl)-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-chloro-4,5-difluorophenyl)-4-ethynylpyrrolidin-2-one
PubChem CID168502070
Molecular FormulaC12H8ClF2NO
Molecular Weight255.65 g/mol
Exact Mass255.03
IUPAC Name1-(2-chloro-4,5-difluorophenyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2cc(F)c(F)cc2Cl)C1
InChIInChI=1S/C12H8ClF2NO/c1-2-7-3-12(17)16(6-7)11-5-10(15)9(14)4-8(11)13/h1,4-5,7H,3,6H2
InChIKeyFIMAIHSPSFBARO-UHFFFAOYSA-N
XLogP2.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.65
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-ethynylpyrrolidin-2-one
CID 168501973
1-(2-chloro-4-hydroxyphenyl)-4-ethynylpyrrolidin-2-one
CID 168502395
1-(2-chloro-4,5-difluorophenyl)-4-sulfanylpyrrolidin-2-one
CID 168709794
1-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one
CID 168502351
1-(2-chloro-6-fluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168501997
1-(5-chloro-2-hydroxyphenyl)-4-ethynylpyrrolidin-2-one
CID 168502101
1-(5-chloro-2-methylsulfanylphenyl)-4-ethynylpyrrolidin-2-one
CID 168500978
1-(4-bromo-2-fluoro-5-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501058
5-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile
CID 168502365
1-(3,5-difluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502729
1-(5-chloro-4-iodo-2-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168502029
1-(2,5-dibromophenyl)-4-ethynylpyrrolidin-2-one
CID 168502076

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,5-difluorophenyl)-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-(2-chloro-4,5-difluorophenyl)-4-ethynylpyrrolidin-2-one (CID 168502070) is 1-(2-chloro-4,5-difluorophenyl)-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-(2-chloro-4,5-difluorophenyl)-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-(2-chloro-4,5-difluorophenyl)-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(c2cc(F)c(F)cc2Cl)C1.
What is the InChIKey of 1-(2-chloro-4,5-difluorophenyl)-4-ethynylpyrrolidin-2-one?
The InChIKey is FIMAIHSPSFBARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF2NO/c1-2-7-3-12(17)16(6-7)11-5-10(15)9(14)4-8(11)13/h1,4-5,7H,3,6H2.
What are the key properties of 1-(2-chloro-4,5-difluorophenyl)-4-ethynylpyrrolidin-2-one?
1-(2-chloro-4,5-difluorophenyl)-4-ethynylpyrrolidin-2-one has a molecular weight of 255.65 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,5-difluorophenyl)-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168502070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).