4-(chloromethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole

• ChemBase ID: 264235
• Molecular Formular: C11H7ClF3NO
• Molecular Mass: 261.6275896
• Monoisotopic Mass: 261.01682619
• SMILES: n1c(occ1CCl)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: ClCc1coc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H7ClF3NO/c12-5-9-6-17-10(16-9)7-2-1-3-8(4-7)11(13,14)15/h1-4,6H,5H2
• InChIKey: FERDGQKDQQQEEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
• IUPAC Traditional name: 4-(chloromethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
• Synonyms: 4-(chloromethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole

Database IDs

• MDL Number: MFCD11845042
• PubChem SID: 164320145
• PubChem CID: 45792522

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.486469
• LogD (pH = 7.4): 3.48647
• Log P: 3.48647
• Molar Refractivity: 67.1874 cm^3
• Polarizability: 21.466848 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.393

Product Information

• Purity: 95%