3-bromo-3-phenyl-1-(trifluoromethoxy)pyrrolidin-2-one

C11H9BrF3NO2 — CID 174374393

IUPAC3-bromo-3-phenyl-1-(trifluoromethoxy)pyrrolidin-2-one
SMILESO=C1N(OC(F)(F)F)CCC1(Br)c1ccccc1
InChIInChI=1S/C11H9BrF3NO2/c12-10(8-4-2-1-3-5-8)6-7-16(9(10)17)18-11(13,14)15/h1-5H,6-7H2
InChIKeyGONSXMLSTMZGKM-UHFFFAOYSA-N
MW324.10 g/mol
LogP2.96
Rot. Bonds2

About 3-bromo-3-phenyl-1-(trifluoromethoxy)pyrrolidin-2-one

3-bromo-3-phenyl-1-(trifluoromethoxy)pyrrolidin-2-one (PubChem CID 174374393) has the molecular formula C11H9BrF3NO2 and a molecular weight of 324.10 g/mol. Its IUPAC name is 3-bromo-3-phenyl-1-(trifluoromethoxy)pyrrolidin-2-one.

Molecular Properties

Compound Name3-bromo-3-phenyl-1-(trifluoromethoxy)pyrrolidin-2-one
PubChem CID174374393
Molecular FormulaC11H9BrF3NO2
Molecular Weight324.10 g/mol
Exact Mass322.98
IUPAC Name3-bromo-3-phenyl-1-(trifluoromethoxy)pyrrolidin-2-one
SMILESO=C1N(OC(F)(F)F)CCC1(Br)c1ccccc1
InChIInChI=1S/C11H9BrF3NO2/c12-10(8-4-2-1-3-5-8)6-7-16(9(10)17)18-11(13,14)15/h1-5H,6-7H2
InChIKeyGONSXMLSTMZGKM-UHFFFAOYSA-N
XLogP2.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.10
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-3-phenyl-1-(trifluoromethoxy)pyrrolidin-2-one?
The IUPAC name of 3-bromo-3-phenyl-1-(trifluoromethoxy)pyrrolidin-2-one (CID 174374393) is 3-bromo-3-phenyl-1-(trifluoromethoxy)pyrrolidin-2-one.
What is the SMILES notation for 3-bromo-3-phenyl-1-(trifluoromethoxy)pyrrolidin-2-one?
The canonical SMILES for 3-bromo-3-phenyl-1-(trifluoromethoxy)pyrrolidin-2-one is O=C1N(OC(F)(F)F)CCC1(Br)c1ccccc1.
What is the InChIKey of 3-bromo-3-phenyl-1-(trifluoromethoxy)pyrrolidin-2-one?
The InChIKey is GONSXMLSTMZGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3NO2/c12-10(8-4-2-1-3-5-8)6-7-16(9(10)17)18-11(13,14)15/h1-5H,6-7H2.
What are the key properties of 3-bromo-3-phenyl-1-(trifluoromethoxy)pyrrolidin-2-one?
3-bromo-3-phenyl-1-(trifluoromethoxy)pyrrolidin-2-one has a molecular weight of 324.10 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3-phenyl-1-(trifluoromethoxy)pyrrolidin-2-one is sourced from PubChem (CID 174374393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).