2-(trifluoromethyl)-1,3-benzoxazol-4-amine

• ChemBase ID: 239291
• Molecular Formular: C8H5F3N2O
• Molecular Mass: 202.1333096
• Monoisotopic Mass: 202.03539745
• SMILES: n1c(C(F)(F)F)oc2c1c(N)ccc2
• Canonical SMILES: Nc1cccc2c1nc(o2)C(F)(F)F
• InChI: InChI=1S/C8H5F3N2O/c9-8(10,11)7-13-6-4(12)2-1-3-5(6)14-7/h1-3H,12H2
• InChIKey: FXORYKCMDPURQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)-1,3-benzoxazol-4-amine
• IUPAC Traditional name: 2-(trifluoromethyl)-1,3-benzoxazol-4-amine
• Synonyms: 2-(trifluoromethyl)-1,3-benzoxazol-4-amine

Database IDs

• MDL Number: MFCD11857163
• PubChem SID: 164295201
• PubChem CID: 21875259

CALCULATED PROPERTIES

• Acid pKa: 18.201609
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7463206
• LogD (pH = 7.4): 1.7463326
• Log P: 1.7463328
• Molar Refractivity: 42.8744 cm^3
• Polarizability: 16.176199 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 1.919

Product Information

• Purity: 95%