2-(4-fluorophenyl)-1,3-benzoxazol-5-amine

• ChemBase ID: 12899
• Molecular Formular: C13H9FN2O
• Molecular Mass: 228.2217632
• Monoisotopic Mass: 228.06989114
• SMILES: c1(cc2c(cc1)oc(n2)c1ccc(cc1)F)N
• Canonical SMILES: Fc1ccc(cc1)c1nc2c(o1)ccc(c2)N
• InChI: InChI=1S/C13H9FN2O/c14-9-3-1-8(2-4-9)13-16-11-7-10(15)5-6-12(11)17-13/h1-7H,15H2
• InChIKey: OHKSDBATRIWCTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-1,3-benzoxazol-5-amine
• IUPAC Traditional name: 2-(4-fluorophenyl)-1,3-benzoxazol-5-amine
• Synonyms: 2-(4-Fluoro-phenyl)-benzooxazol-5-ylamine; 2-(4-fluorophenyl)benzo[d]oxazol-5-amine

Database IDs

• CAS Number: 116248-10-3
• MDL Number: MFCD00579116
• PubChem SID: 160976206
• PubChem CID: 675396

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6576765
• LogD (pH = 7.4): 2.6584024
• Log P: 2.6584117
• Molar Refractivity: 72.7415 cm^3
• Polarizability: 24.881296 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false