1-[2-bromo-4-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one

C13H9BrF3NO — CID 168502349

IUPAC1-[2-bromo-4-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ccc(C(F)(F)F)cc2Br)C1
InChIInChI=1S/C13H9BrF3NO/c1-2-8-5-12(19)18(7-8)11-4-3-9(6-10(11)14)13(15,16)17/h1,3-4,6,8H,5,7H2
InChIKeyQZTMQJDQPPMOGR-UHFFFAOYSA-N
MW332.12 g/mol
LogP3.45
Rot. Bonds1

About 1-[2-bromo-4-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one

1-[2-bromo-4-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one (PubChem CID 168502349) has the molecular formula C13H9BrF3NO and a molecular weight of 332.12 g/mol. Its IUPAC name is 1-[2-bromo-4-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-bromo-4-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one
PubChem CID168502349
Molecular FormulaC13H9BrF3NO
Molecular Weight332.12 g/mol
Exact Mass330.98
IUPAC Name1-[2-bromo-4-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ccc(C(F)(F)F)cc2Br)C1
InChIInChI=1S/C13H9BrF3NO/c1-2-8-5-12(19)18(7-8)11-4-3-9(6-10(11)14)13(15,16)17/h1,3-4,6,8H,5,7H2
InChIKeyQZTMQJDQPPMOGR-UHFFFAOYSA-N
XLogP3.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.12
LogP ≤ 53.45
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-chloro-4-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one
CID 168502351
1-[2-bromo-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712545
1-[2-bromo-5-(trifluoromethoxy)phenyl]-4-ethynylpyrrolidin-2-one
CID 168502117
1-[3-bromo-5-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one
CID 168502675
1-(2,5-dibromophenyl)-4-ethynylpyrrolidin-2-one
CID 168502076
1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carbonitrile
CID 115911729
1-(4-bromo-2-fluoro-5-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501058
1-(3-bromo-4-fluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502147
1-[2-bromo-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 168697662
1-(2-bromo-4-tert-butylphenyl)-4-hydroxypyrrolidin-2-one
CID 168701831
4-ethynyl-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-2-one
CID 168502443
1-[2-bromo-4-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 154703612

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-[2-bromo-4-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one (CID 168502349) is 1-[2-bromo-4-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-[2-bromo-4-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-[2-bromo-4-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(c2ccc(C(F)(F)F)cc2Br)C1.
What is the InChIKey of 1-[2-bromo-4-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one?
The InChIKey is QZTMQJDQPPMOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3NO/c1-2-8-5-12(19)18(7-8)11-4-3-9(6-10(11)14)13(15,16)17/h1,3-4,6,8H,5,7H2.
What are the key properties of 1-[2-bromo-4-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one?
1-[2-bromo-4-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one has a molecular weight of 332.12 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168502349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).