1-(3,4-dichlorophenyl)-2,2,2-trifluoroethan-1-amine

• ChemBase ID: 806990
• Molecular Formular: C8H6Cl2F3N
• Molecular Mass: 244.0411496
• Monoisotopic Mass: 242.98293922
• SMILES: NC(C(F)(F)F)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: NC(C(F)(F)F)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C8H6Cl2F3N/c9-5-2-1-4(3-6(5)10)7(14)8(11,12)13/h1-3,7H,14H2
• InChIKey: LVAQDAHAPUCCNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dichlorophenyl)-2,2,2-trifluoroethan-1-amine
• IUPAC Traditional name: 1-(3,4-dichlorophenyl)-2,2,2-trifluoroethanamine
• Synonyms: 1-(3,4-DICHLORO-PHENYL)-2,2,2-TRIFLUORO-ETHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2544267
• LogD (pH = 7.4): 3.3210478
• Log P: 3.321967
• Molar Refractivity: 49.2613 cm^3
• Polarizability: 18.812126 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%