2-(3,4-difluorophenoxy)propan-1-amine

• ChemBase ID: 811426
• Molecular Formular: C9H11F2NO
• Molecular Mass: 187.1865464
• Monoisotopic Mass: 187.08087042
• SMILES: NCC(C)Oc1cc(c(cc1)F)F
• Canonical SMILES: NCC(Oc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C9H11F2NO/c1-6(5-12)13-7-2-3-8(10)9(11)4-7/h2-4,6H,5,12H2,1H3
• InChIKey: MHZVFWJXFLKMDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-difluorophenoxy)propan-1-amine
• IUPAC Traditional name: 2-(3,4-difluorophenoxy)propan-1-amine
• Synonyms: 2-(3,4-DIFLUORO-PHENOXY)-PROPYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2475822
• LogD (pH = 7.4): -0.1768338
• Log P: 1.7205696
• Molar Refractivity: 45.3226 cm^3
• Polarizability: 17.453064 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%