4-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3,5-dimethyl-1,2-oxazole

C13H11BrF3NO — CID 71225699

IUPAC4-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1Cc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C13H11BrF3NO/c1-7-11(8(2)19-18-7)6-9-5-10(13(15,16)17)3-4-12(9)14/h3-5H,6H2,1-2H3
InChIKeyIZYOMSAOKKAXMR-UHFFFAOYSA-N
MW334.14 g/mol
LogP4.66
Rot. Bonds2

About 4-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3,5-dimethyl-1,2-oxazole

4-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 71225699) has the molecular formula C13H11BrF3NO and a molecular weight of 334.14 g/mol. Its IUPAC name is 4-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3,5-dimethyl-1,2-oxazole
PubChem CID71225699
Molecular FormulaC13H11BrF3NO
Molecular Weight334.14 g/mol
Exact Mass333.00
IUPAC Name4-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1Cc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C13H11BrF3NO/c1-7-11(8(2)19-18-7)6-9-5-10(13(15,16)17)3-4-12(9)14/h3-5H,6H2,1-2H3
InChIKeyIZYOMSAOKKAXMR-UHFFFAOYSA-N
XLogP4.66
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.14
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3,5-dimethyl-1,2-oxazole 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 4-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3,5-dimethyl-1,2-oxazole (CID 71225699) is 4-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1Cc1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 4-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is IZYOMSAOKKAXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3NO/c1-7-11(8(2)19-18-7)6-9-5-10(13(15,16)17)3-4-12(9)14/h3-5H,6H2,1-2H3.
What are the key properties of 4-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3,5-dimethyl-1,2-oxazole?
4-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 334.14 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 71225699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).