3-bromo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one

C11H9BrF3NO — CID 63789804

IUPAC3-bromo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESO=C1C(Br)CCN1c1ccccc1C(F)(F)F
InChIInChI=1S/C11H9BrF3NO/c12-8-5-6-16(10(8)17)9-4-2-1-3-7(9)11(13,14)15/h1-4,8H,5-6H2
InChIKeyJZGPSOHIBDAEBK-UHFFFAOYSA-N
MW308.10 g/mol
LogP3.21
Rot. Bonds1

About 3-bromo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one

3-bromo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 63789804) has the molecular formula C11H9BrF3NO and a molecular weight of 308.10 g/mol. Its IUPAC name is 3-bromo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-bromo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID63789804
Molecular FormulaC11H9BrF3NO
Molecular Weight308.10 g/mol
Exact Mass306.98
IUPAC Name3-bromo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESO=C1C(Br)CCN1c1ccccc1C(F)(F)F
InChIInChI=1S/C11H9BrF3NO/c12-8-5-6-16(10(8)17)9-4-2-1-3-7(9)11(13,14)15/h1-4,8H,5-6H2
InChIKeyJZGPSOHIBDAEBK-UHFFFAOYSA-N
XLogP3.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.10
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 3-bromo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 63789804) is 3-bromo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 3-bromo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 3-bromo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one is O=C1C(Br)CCN1c1ccccc1C(F)(F)F.
What is the InChIKey of 3-bromo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is JZGPSOHIBDAEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3NO/c12-8-5-6-16(10(8)17)9-4-2-1-3-7(9)11(13,14)15/h1-4,8H,5-6H2.
What are the key properties of 3-bromo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one?
3-bromo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 308.10 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 63789804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).