[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methanamine

• ChemBase ID: 37962
• Molecular Formular: C10H9FN2O
• Molecular Mass: 192.1896632
• Monoisotopic Mass: 192.06989114
• SMILES: n1c(cc(o1)CN)c1cc(F)ccc1
• Canonical SMILES: NCc1onc(c1)c1cccc(c1)F
• InChI: InChI=1S/C10H9FN2O/c11-8-3-1-2-7(4-8)10-5-9(6-12)14-13-10/h1-5H,6,12H2
• InChIKey: UVQLZRKKLPKFID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3-fluorophenyl)-1,2-oxazol-5-yl]methanamine
• IUPAC Traditional name: [3-(3-fluorophenyl)-1,2-oxazol-5-yl]methanamine
• Synonyms: {[3-(3-Fluorophenyl)isoxazol-5-yl]methyl}amine; 1-[3-(3-fluorophenyl)-5-isoxazolyl]methanamine

Database IDs

• CAS Number: 1033693-12-7
• MDL Number: MFCD10686612
• PubChem SID: 161001269
• PubChem CID: 25220786

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6012374
• LogD (pH = 7.4): 1.0702503
• Log P: 1.5593385
• Molar Refractivity: 50.8315 cm^3
• Polarizability: 20.276869 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false