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

• ChemBase ID: 93239
• Molecular Formular: C13H10F3NO3
• Molecular Mass: 285.2186096
• Monoisotopic Mass: 285.06127785
• SMILES: n1c(c(c(c2ccc(cc2)C(F)(F)F)o1)C(=O)OC)C
• Canonical SMILES: COC(=O)c1c(C)noc1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H10F3NO3/c1-7-10(12(18)19-2)11(20-17-7)8-3-5-9(6-4-8)13(14,15)16/h3-6H,1-2H3
• InChIKey: JFXVMJOLMJJRDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylate
• IUPAC Traditional name: methyl 3-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylate
• Synonyms: Methyl 3-methyl-5-[4-trifluoromethyl)phenyl]isoxazole-4-carboxylate

Database IDs

• MDL Number: MFCD00100442
• PubChem SID: 162079924
• PubChem CID: 2775437

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.91771
• LogD (pH = 7.4): 2.9177132
• Log P: 2.9177134
• Molar Refractivity: 65.1042 cm^3
• Polarizability: 24.621593 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive