2-(3-chlorophenoxy)-3,3,3-trifluoropropan-1-amine

• ChemBase ID: 808810
• Molecular Formular: C9H9ClF3NO
• Molecular Mass: 239.6220696
• Monoisotopic Mass: 239.03247625
• SMILES: NCC(C(F)(F)F)Oc1cc(ccc1)Cl
• Canonical SMILES: NCC(C(F)(F)F)Oc1cccc(c1)Cl
• InChI: InChI=1S/C9H9ClF3NO/c10-6-2-1-3-7(4-6)15-8(5-14)9(11,12)13/h1-4,8H,5,14H2
• InChIKey: HKLVXVYCCUVDSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenoxy)-3,3,3-trifluoropropan-1-amine
• IUPAC Traditional name: 2-(3-chlorophenoxy)-3,3,3-trifluoropropan-1-amine
• Synonyms: 2-(3-CHLORO-PHENOXY)-3,3,3-TRIFLUORO-PROPYLAMINE

CALCULATED PROPERTIES

• Acid pKa: 18.869198
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.27737987
• LogD (pH = 7.4): 1.0075536
• Log P: 2.6374986
• Molar Refractivity: 50.3961 cm^3
• Polarizability: 19.36121 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%