(1R)-1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethan-1-amine

• ChemBase ID: 807109
• Molecular Formular: C9H9ClF3NO
• Molecular Mass: 239.6220696
• Monoisotopic Mass: 239.03247625
• SMILES: N[C@@H](C(F)(F)F)c1c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1[C@H](C(F)(F)F)N)Cl
• InChI: InChI=1S/C9H9ClF3NO/c1-15-7-3-2-5(10)4-6(7)8(14)9(11,12)13/h2-4,8H,14H2,1H3/t8-/m1/s1
• InChIKey: GVZQHNJDFIICMS-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethan-1-amine
• IUPAC Traditional name: (1R)-1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethanamine
• Synonyms: (R)-1-(5-CHLORO-2-METHOXY-PHENYL)-2,2,2-TRIFLUORO-ETHYLAMINE

Database IDs

• CAS Number: 1213956-30-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5337021
• LogD (pH = 7.4): 2.5599065
• Log P: 2.560251
• Molar Refractivity: 50.9197 cm^3
• Polarizability: 19.348871 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%