1-[2-bromo-4-(trifluoromethoxy)phenyl]-4-ethenylpyrrolidin-2-one

C13H11BrF3NO2 — CID 168686037

IUPAC1-[2-bromo-4-(trifluoromethoxy)phenyl]-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2ccc(OC(F)(F)F)cc2Br)C1
InChIInChI=1S/C13H11BrF3NO2/c1-2-8-5-12(19)18(7-8)11-4-3-9(6-10(11)14)20-13(15,16)17/h2-4,6,8H,1,5,7H2
InChIKeyYYCGQEFQCSZYKS-UHFFFAOYSA-N
MW350.13 g/mol
LogP3.89
Rot. Bonds3

About 1-[2-bromo-4-(trifluoromethoxy)phenyl]-4-ethenylpyrrolidin-2-one

1-[2-bromo-4-(trifluoromethoxy)phenyl]-4-ethenylpyrrolidin-2-one (PubChem CID 168686037) has the molecular formula C13H11BrF3NO2 and a molecular weight of 350.13 g/mol. Its IUPAC name is 1-[2-bromo-4-(trifluoromethoxy)phenyl]-4-ethenylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-bromo-4-(trifluoromethoxy)phenyl]-4-ethenylpyrrolidin-2-one
PubChem CID168686037
Molecular FormulaC13H11BrF3NO2
Molecular Weight350.13 g/mol
Exact Mass348.99
IUPAC Name1-[2-bromo-4-(trifluoromethoxy)phenyl]-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2ccc(OC(F)(F)F)cc2Br)C1
InChIInChI=1S/C13H11BrF3NO2/c1-2-8-5-12(19)18(7-8)11-4-3-9(6-10(11)14)20-13(15,16)17/h2-4,6,8H,1,5,7H2
InChIKeyYYCGQEFQCSZYKS-UHFFFAOYSA-N
XLogP3.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.13
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-bromo-4-(trifluoromethoxy)phenyl]-4-chloropyrrolidin-2-one
CID 168689366
4-(aminomethyl)-1-[2-bromo-4-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 168660842
4-ethenyl-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 168686502
1-(2-bromo-4,5-difluorophenyl)-4-ethenylpyrrolidin-2-one
CID 168685708
3-bromo-4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile
CID 168685980
1-(4-bromo-2-methoxyphenyl)-4-ethenylpyrrolidin-2-one
CID 168684449
1-(2,5-dibromophenyl)-4-ethenylpyrrolidin-2-one
CID 168685715
4-(aminomethyl)-1-[2-bromo-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 168660614
5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzaldehyde
CID 168685774
4-ethenyl-1-(2,3,4-trifluorophenyl)pyrrolidin-2-one
CID 168685621
1-(2-bromo-5-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684750
1-[2-bromo-5-(trifluoromethoxy)phenyl]-4-ethynylpyrrolidin-2-one
CID 168502117

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-(trifluoromethoxy)phenyl]-4-ethenylpyrrolidin-2-one?
The IUPAC name of 1-[2-bromo-4-(trifluoromethoxy)phenyl]-4-ethenylpyrrolidin-2-one (CID 168686037) is 1-[2-bromo-4-(trifluoromethoxy)phenyl]-4-ethenylpyrrolidin-2-one.
What is the SMILES notation for 1-[2-bromo-4-(trifluoromethoxy)phenyl]-4-ethenylpyrrolidin-2-one?
The canonical SMILES for 1-[2-bromo-4-(trifluoromethoxy)phenyl]-4-ethenylpyrrolidin-2-one is C=CC1CC(=O)N(c2ccc(OC(F)(F)F)cc2Br)C1.
What is the InChIKey of 1-[2-bromo-4-(trifluoromethoxy)phenyl]-4-ethenylpyrrolidin-2-one?
The InChIKey is YYCGQEFQCSZYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3NO2/c1-2-8-5-12(19)18(7-8)11-4-3-9(6-10(11)14)20-13(15,16)17/h2-4,6,8H,1,5,7H2.
What are the key properties of 1-[2-bromo-4-(trifluoromethoxy)phenyl]-4-ethenylpyrrolidin-2-one?
1-[2-bromo-4-(trifluoromethoxy)phenyl]-4-ethenylpyrrolidin-2-one has a molecular weight of 350.13 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-(trifluoromethoxy)phenyl]-4-ethenylpyrrolidin-2-one is sourced from PubChem (CID 168686037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).