3-bromo-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-one

C8H6BrF3N2OS — CID 22909949

IUPAC3-bromo-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-one
SMILESO=C1C(Br)CCN1c1ncc(C(F)(F)F)s1
InChIInChI=1S/C8H6BrF3N2OS/c9-4-1-2-14(6(4)15)7-13-3-5(16-7)8(10,11)12/h3-4H,1-2H2
InChIKeyMCKGBMMQGOLBIE-UHFFFAOYSA-N
MW315.11 g/mol
LogP2.66
Rot. Bonds1

About 3-bromo-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-one

3-bromo-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-one (PubChem CID 22909949) has the molecular formula C8H6BrF3N2OS and a molecular weight of 315.11 g/mol. Its IUPAC name is 3-bromo-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-bromo-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-one
PubChem CID22909949
Molecular FormulaC8H6BrF3N2OS
Molecular Weight315.11 g/mol
Exact Mass313.93
IUPAC Name3-bromo-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-one
SMILESO=C1C(Br)CCN1c1ncc(C(F)(F)F)s1
InChIInChI=1S/C8H6BrF3N2OS/c9-4-1-2-14(6(4)15)7-13-3-5(16-7)8(10,11)12/h3-4H,1-2H2
InChIKeyMCKGBMMQGOLBIE-UHFFFAOYSA-N
XLogP2.66
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.11
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-bromo-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 3-bromo-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-one (CID 22909949) is 3-bromo-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 3-bromo-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 3-bromo-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-one is O=C1C(Br)CCN1c1ncc(C(F)(F)F)s1.
What is the InChIKey of 3-bromo-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-one?
The InChIKey is MCKGBMMQGOLBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3N2OS/c9-4-1-2-14(6(4)15)7-13-3-5(16-7)8(10,11)12/h3-4H,1-2H2.
What are the key properties of 3-bromo-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-one?
3-bromo-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-one has a molecular weight of 315.11 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 22909949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).