2-(4-bromophenoxy)-3,3,3-trifluoropropan-1-amine

• ChemBase ID: 808817
• Molecular Formular: C9H9BrF3NO
• Molecular Mass: 284.0730696
• Monoisotopic Mass: 282.98196057
• SMILES: NCC(C(F)(F)F)Oc1ccc(cc1)Br
• Canonical SMILES: NCC(C(F)(F)F)Oc1ccc(cc1)Br
• InChI: InChI=1S/C9H9BrF3NO/c10-6-1-3-7(4-2-6)15-8(5-14)9(11,12)13/h1-4,8H,5,14H2
• InChIKey: DRKUQZZNXAXMSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenoxy)-3,3,3-trifluoropropan-1-amine
• IUPAC Traditional name: 2-(4-bromophenoxy)-3,3,3-trifluoropropan-1-amine
• Synonyms: 2-(4-BROMO-PHENOXY)-3,3,3-TRIFLUORO-PROPYLAMINE

CALCULATED PROPERTIES

• Acid pKa: 18.869217
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.11267199
• LogD (pH = 7.4): 1.1722612
• Log P: 2.8022068
• Molar Refractivity: 53.2141 cm^3
• Polarizability: 20.48359 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%