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

• ChemBase ID: 124973
• Molecular Formular: C13H9FN2O
• Molecular Mass: 228.2217632
• Monoisotopic Mass: 228.06989114
• SMILES: c1(nc2c(o1)ccc(c2)N)c1c(F)cccc1
• Canonical SMILES: Nc1ccc2c(c1)nc(o2)c1ccccc1F
• InChI: InChI=1S/C13H9FN2O/c14-10-4-2-1-3-9(10)13-16-11-7-8(15)5-6-12(11)17-13/h1-7H,15H2
• InChIKey: MHKZGGXTFFGCGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 313527-46-7
• MDL Number: MFCD00579068
• PubChem SID: 162219326
• PubChem CID: 735971

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.657666
• LogD (pH = 7.4): 2.6584022
• Log P: 2.6584117
• Molar Refractivity: 72.7415 cm^3
• Polarizability: 24.890448 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 3.121

Product Information

• Purity: 95%