2-(4-chloro-3-methylphenoxy)-3,3,3-trifluoropropan-1-amine

• ChemBase ID: 808849
• Molecular Formular: C10H11ClF3NO
• Molecular Mass: 253.6486496
• Monoisotopic Mass: 253.04812632
• SMILES: NCC(C(F)(F)F)Oc1cc(c(cc1)Cl)C
• Canonical SMILES: NCC(C(F)(F)F)Oc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C10H11ClF3NO/c1-6-4-7(2-3-8(6)11)16-9(5-15)10(12,13)14/h2-4,9H,5,15H2,1H3
• InChIKey: HNKYEGSUKCESMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3-methylphenoxy)-3,3,3-trifluoropropan-1-amine
• IUPAC Traditional name: 2-(4-chloro-3-methylphenoxy)-3,3,3-trifluoropropan-1-amine
• Synonyms: 2-(4-CHLORO-3-METHYL-PHENOXY)-3,3,3-TRIFLUORO-PROPYLAMINE

CALCULATED PROPERTIES

• Acid pKa: 18.869213
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.23604146
• LogD (pH = 7.4): 1.5209748
• Log P: 3.1509202
• Molar Refractivity: 55.4373 cm^3
• Polarizability: 21.0811 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%