1-[3-bromo-5-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one

C13H9BrF3NO — CID 168502675

IUPAC1-[3-bromo-5-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2cc(Br)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C13H9BrF3NO/c1-2-8-3-12(19)18(7-8)11-5-9(13(15,16)17)4-10(14)6-11/h1,4-6,8H,3,7H2
InChIKeyYOPALCGUEGPAHD-UHFFFAOYSA-N
MW332.12 g/mol
LogP3.45
Rot. Bonds1

About 1-[3-bromo-5-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one

1-[3-bromo-5-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one (PubChem CID 168502675) has the molecular formula C13H9BrF3NO and a molecular weight of 332.12 g/mol. Its IUPAC name is 1-[3-bromo-5-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-bromo-5-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one
PubChem CID168502675
Molecular FormulaC13H9BrF3NO
Molecular Weight332.12 g/mol
Exact Mass330.98
IUPAC Name1-[3-bromo-5-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2cc(Br)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C13H9BrF3NO/c1-2-8-3-12(19)18(7-8)11-5-9(13(15,16)17)4-10(14)6-11/h1,4-6,8H,3,7H2
InChIKeyYOPALCGUEGPAHD-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-[3-bromo-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonamide
CID 168719237
1-[2-bromo-4-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one
CID 168502349
methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 168695124
1-(3,5-difluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502729
1-(3-bromo-4-fluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502147
1-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one
CID 168502351
1-[3,5-bis(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride
CID 88826214
1-(3-chloro-5-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501294
1-(2,5-dibromophenyl)-4-ethynylpyrrolidin-2-one
CID 168502076
1-(2-amino-5-bromo-3-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501268
1-[3-bromo-5-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 65490039
1-(5-bromopyrimidin-2-yl)-4-ethynylpyrrolidin-2-one
CID 168502516

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-5-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-[3-bromo-5-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one (CID 168502675) is 1-[3-bromo-5-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-[3-bromo-5-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-[3-bromo-5-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(c2cc(Br)cc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[3-bromo-5-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one?
The InChIKey is YOPALCGUEGPAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3NO/c1-2-8-3-12(19)18(7-8)11-5-9(13(15,16)17)4-10(14)6-11/h1,4-6,8H,3,7H2.
What are the key properties of 1-[3-bromo-5-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one?
1-[3-bromo-5-(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-[3-bromo-5-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168502675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).