[3-(4-fluorophenyl)oxetan-3-yl]methanamine

• ChemBase ID: 800594
• Molecular Formular: C10H12FNO
• Molecular Mass: 181.2067832
• Monoisotopic Mass: 181.09029223
• SMILES: NCC1(COC1)c1ccc(cc1)F
• Canonical SMILES: NCC1(COC1)c1ccc(cc1)F
• InChI: InChI=1S/C10H12FNO/c11-9-3-1-8(2-4-9)10(5-12)6-13-7-10/h1-4H,5-7,12H2
• InChIKey: PLWVPFVKHPWWMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-fluorophenyl)oxetan-3-yl]methanamine
• IUPAC Traditional name: [3-(4-fluorophenyl)oxetan-3-yl]methanamine
• Synonyms: [3-(4-FLUOROPHENYL)OXETAN-3-YL]METHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.095794
• LogD (pH = 7.4): -1.0315619
• Log P: 0.8735123
• Molar Refractivity: 48.4118 cm^3
• Polarizability: 18.763124 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%