3,3,3-trifluoro-2-(4-fluoro-3-methylphenoxy)propan-1-amine

• ChemBase ID: 808853
• Molecular Formular: C10H11F4NO
• Molecular Mass: 237.1940528
• Monoisotopic Mass: 237.07767686
• SMILES: NCC(C(F)(F)F)Oc1cc(c(cc1)F)C
• Canonical SMILES: NCC(C(F)(F)F)Oc1ccc(c(c1)C)F
• InChI: InChI=1S/C10H11F4NO/c1-6-4-7(2-3-8(6)11)16-9(5-15)10(12,13)14/h2-4,9H,5,15H2,1H3
• InChIKey: BRRAKFWQXRIXKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-2-(4-fluoro-3-methylphenoxy)propan-1-amine
• IUPAC Traditional name: 3,3,3-trifluoro-2-(4-fluoro-3-methylphenoxy)propan-1-amine
• Synonyms: 3,3,3-TRIFLUORO-2-(4-FLUORO-3-METHYL-PHENOXY)-PROPYLAMINE

CALCULATED PROPERTIES

• Acid pKa: 18.869213
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.22530128
• LogD (pH = 7.4): 1.0596321
• Log P: 2.6895773
• Molar Refractivity: 50.8489 cm^3
• Polarizability: 18.969412 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%