(1R)-1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethan-1-amine

• ChemBase ID: 807001
• Molecular Formular: C8H6ClF4N
• Molecular Mass: 227.5865528
• Monoisotopic Mass: 227.01248976
• SMILES: N[C@@H](C(F)(F)F)c1cc(c(cc1)F)Cl
• Canonical SMILES: N[C@@H](C(F)(F)F)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C8H6ClF4N/c9-5-3-4(1-2-6(5)10)7(14)8(11,12)13/h1-3,7H,14H2/t7-/m1/s1
• InChIKey: BPSJTWPQNNWBOR-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethan-1-amine
• IUPAC Traditional name: (1R)-1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethanamine
• Synonyms: (1R)-1-(3-CHLORO-4-FLUOROPHENYL)-2,2,2-TRIFLUOROETHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7936263
• LogD (pH = 7.4): 2.859713
• Log P: 2.860624
• Molar Refractivity: 44.6729 cm^3
• Polarizability: 16.713247 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%