(1R)-1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethan-1-amine

• ChemBase ID: 807142
• Molecular Formular: C9H9ClF3N
• Molecular Mass: 223.6226696
• Monoisotopic Mass: 223.03756163
• SMILES: N[C@@H](C(F)(F)F)c1c(cc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)C)[C@H](C(F)(F)F)N
• InChI: InChI=1S/C9H9ClF3N/c1-5-4-6(10)2-3-7(5)8(14)9(11,12)13/h2-4,8H,14H2,1H3/t8-/m1/s1
• InChIKey: MQYIIPRFEWCFHP-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethan-1-amine
• IUPAC Traditional name: (1R)-1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethanamine
• Synonyms: (R)-1-(4-CHLORO-2-METHYL-PHENYL)-2,2,2-TRIFLUORO-ETHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1522293
• LogD (pH = 7.4): 3.2302523
• Log P: 3.2313435
• Molar Refractivity: 49.4977 cm^3
• Polarizability: 18.51633 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%