(1S)-1-(2,5-dichlorophenyl)-2,2,2-trifluoroethan-1-amine

• ChemBase ID: 807102
• Molecular Formular: C8H6Cl2F3N
• Molecular Mass: 244.0411496
• Monoisotopic Mass: 242.98293922
• SMILES: N[C@H](C(F)(F)F)c1c(ccc(c1)Cl)Cl
• Canonical SMILES: N[C@H](C(F)(F)F)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C8H6Cl2F3N/c9-4-1-2-6(10)5(3-4)7(14)8(11,12)13/h1-3,7H,14H2/t7-/m0/s1
• InChIKey: DZDTWXQUEZOERJ-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(2,5-dichlorophenyl)-2,2,2-trifluoroethan-1-amine
• IUPAC Traditional name: (1S)-1-(2,5-dichlorophenyl)-2,2,2-trifluoroethanamine
• Synonyms: (1S)-1-(2,5-DICHLOROPHENYL)-2,2,2-TRIFLUOROETHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.27613
• LogD (pH = 7.4): 3.3213587
• Log P: 3.321967
• Molar Refractivity: 49.2613 cm^3
• Polarizability: 18.78736 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%