1-(3-chloro-4-methylphenyl)-2,2,2-trifluoroethan-1-amine

• ChemBase ID: 807020
• Molecular Formular: C9H9ClF3N
• Molecular Mass: 223.6226696
• Monoisotopic Mass: 223.03756163
• SMILES: NC(C(F)(F)F)c1cc(c(cc1)C)Cl
• Canonical SMILES: NC(C(F)(F)F)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C9H9ClF3N/c1-5-2-3-6(4-7(5)10)8(14)9(11,12)13/h2-4,8H,14H2,1H3
• InChIKey: HXJKOFXBVJMAFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-methylphenyl)-2,2,2-trifluoroethan-1-amine
• IUPAC Traditional name: 1-(3-chloro-4-methylphenyl)-2,2,2-trifluoroethanamine
• Synonyms: 1-(3-CHLORO-4-METHYL-PHENYL)-2,2,2-TRIFLUORO-ETHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.155377
• LogD (pH = 7.4): 3.2302995
• Log P: 3.2313435
• Molar Refractivity: 49.4977 cm^3
• Polarizability: 18.516356 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%