3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-amine

• ChemBase ID: 284789
• Molecular Formular: C10H7F3N2O
• Molecular Mass: 228.1705896
• Monoisotopic Mass: 228.05104751
• SMILES: c1c(noc1N)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: FC(c1ccc(cc1)c1noc(c1)N)(F)F
• InChI: InChI=1S/C10H7F3N2O/c11-10(12,13)7-3-1-6(2-4-7)8-5-9(14)16-15-8/h1-5H,14H2
• InChIKey: SFBXQIVENKIUIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-amine
• IUPAC Traditional name: 3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-amine
• Synonyms: 3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-amine

Database IDs

• MDL Number: MFCD06199355
• PubChem SID: 180670320
• PubChem CID: 12960072

CALCULATED PROPERTIES

• Acid pKa: 15.772534
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.508981
• LogD (pH = 7.4): 2.5090792
• Log P: 2.5090804
• Molar Refractivity: 52.1916 cm^3
• Polarizability: 19.504751 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.778

Product Information

• Purity: 95%