(1S)-2,2,2-trifluoro-1-(2,4,6-trichlorophenyl)ethan-1-amine

• ChemBase ID: 807114
• Molecular Formular: C8H5Cl3F3N
• Molecular Mass: 278.4862096
• Monoisotopic Mass: 276.94396687
• SMILES: N[C@H](C(F)(F)F)c1c(cc(cc1Cl)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c(c(c1)Cl)[C@@H](C(F)(F)F)N
• InChI: InChI=1S/C8H5Cl3F3N/c9-3-1-4(10)6(5(11)2-3)7(15)8(12,13)14/h1-2,7H,15H2/t7-/m0/s1
• InChIKey: TVFRYSCTNPAJMW-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2,2,2-trifluoro-1-(2,4,6-trichlorophenyl)ethan-1-amine
• IUPAC Traditional name: (1S)-2,2,2-trifluoro-1-(2,4,6-trichlorophenyl)ethanamine
• Synonyms: (S)-2,2,2-TRIFLUORO-1-(2,4,6-TRICHLORO-PHENYL)-ETHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8932235
• LogD (pH = 7.4): 3.9255831
• Log P: 3.9260116
• Molar Refractivity: 54.0661 cm^3
• Polarizability: 20.806158 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%