2-(3,5-dichlorophenoxy)-3,3,3-trifluoropropan-1-amine

• ChemBase ID: 808832
• Molecular Formular: C9H8Cl2F3NO
• Molecular Mass: 274.0671296
• Monoisotopic Mass: 272.9935039
• SMILES: NCC(C(F)(F)F)Oc1cc(cc(c1)Cl)Cl
• Canonical SMILES: NCC(C(F)(F)F)Oc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C9H8Cl2F3NO/c10-5-1-6(11)3-7(2-5)16-8(4-15)9(12,13)14/h1-3,8H,4,15H2
• InChIKey: GOCWKCSOGWZGHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dichlorophenoxy)-3,3,3-trifluoropropan-1-amine
• IUPAC Traditional name: 2-(3,5-dichlorophenoxy)-3,3,3-trifluoropropan-1-amine
• Synonyms: 2-(3,5-DICHLORO-PHENOXY)-3,3,3-TRIFLUORO-PROPYLAMINE

CALCULATED PROPERTIES

• Acid pKa: 18.869179
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.32666487
• LogD (pH = 7.4): 1.6115985
• Log P: 3.2415433
• Molar Refractivity: 55.2009 cm^3
• Polarizability: 21.362253 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%