2-(1,3-benzoxazol-2-yl)-1-[4-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 12237
• Molecular Formular: C16H10F3NO2
• Molecular Mass: 305.2513096
• Monoisotopic Mass: 305.06636323
• SMILES: C(=O)(Cc1oc2c(n1)cccc2)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)Cc1nc2c(o1)cccc2
• InChI: InChI=1S/C16H10F3NO2/c17-16(18,19)11-7-5-10(6-8-11)13(21)9-15-20-12-3-1-2-4-14(12)22-15/h1-8H,9H2
• InChIKey: DUHDMGAFVNCQDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzoxazol-2-yl)-1-[4-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 2-(1,3-benzoxazol-2-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
• Synonyms: 2-(1,3-Benzoxazol-2-yl)-1-[4-(trifluoromethyl)-phenyl]ethanone; 2-(1,3-Benzoxazol-2-yl)-1-[4-(trifluoromethyl)phenyl]ethanone

Database IDs

• CAS Number: 849021-35-8
• MDL Number: MFCD04037912
• PubChem SID: 160975544
• PubChem CID: 2782742

CALCULATED PROPERTIES

• Acid pKa: 9.645652
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.967215
• LogD (pH = 7.4): 3.964788
• Log P: 3.967246
• Molar Refractivity: 73.2987 cm^3
• Polarizability: 28.169064 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false