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

• ChemBase ID: 120652
• Molecular Formular: C13H9FN2O
• Molecular Mass: 228.2217632
• Monoisotopic Mass: 228.06989114
• SMILES: n1c(oc2c1cc(N)cc2)c1cc(F)ccc1
• Canonical SMILES: Nc1ccc2c(c1)nc(o2)c1cccc(c1)F
• InChI: InChI=1S/C13H9FN2O/c14-9-3-1-2-8(6-9)13-16-11-7-10(15)4-5-12(11)17-13/h1-7H,15H2
• InChIKey: BSZCWDQTALYLKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215005
• PubChem CID: 736010

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6576717
• LogD (pH = 7.4): 2.6584022
• Log P: 2.6584117
• Molar Refractivity: 72.7415 cm^3
• Polarizability: 24.884573 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true