2-(3-fluorophenyl)-N-methyl-1,3-oxazol-4-amine

• ChemBase ID: 810972
• Molecular Formular: C10H9FN2O
• Molecular Mass: 192.1896632
• Monoisotopic Mass: 192.06989114
• SMILES: N(C)c1nc(oc1)c1cc(ccc1)F
• Canonical SMILES: CNc1coc(n1)c1cccc(c1)F
• InChI: InChI=1S/C10H9FN2O/c1-12-9-6-14-10(13-9)7-3-2-4-8(11)5-7/h2-6,12H,1H3
• InChIKey: IROUYGUGQFRHOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-N-methyl-1,3-oxazol-4-amine
• IUPAC Traditional name: 2-(3-fluorophenyl)-N-methyl-1,3-oxazol-4-amine
• Synonyms: 2-(3-FLUORO-PHENYL)-OXAZOL-4-YL-METHYLAMINE

Database IDs

• CAS Number: 885273-00-7

CALCULATED PROPERTIES

• Acid pKa: 18.171236
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1498446
• LogD (pH = 7.4): 2.1498451
• Log P: 2.1498451
• Molar Refractivity: 62.5927 cm^3
• Polarizability: 19.237368 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%