(1S)-1-(4-chlorophenyl)-2,2,2-trifluoroethan-1-amine

• ChemBase ID: 806855
• Molecular Formular: C8H7ClF3N
• Molecular Mass: 209.5960896
• Monoisotopic Mass: 209.02191157
• SMILES: N[C@H](C(F)(F)F)c1ccc(cc1)Cl
• Canonical SMILES: N[C@H](C(F)(F)F)c1ccc(cc1)Cl
• InChI: InChI=1S/C8H7ClF3N/c9-6-3-1-5(2-4-6)7(13)8(10,11)12/h1-4,7H,13H2/t7-/m0/s1
• InChIKey: ZGFGADXCVWZZHD-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(4-chlorophenyl)-2,2,2-trifluoroethan-1-amine
• IUPAC Traditional name: (1S)-1-(4-chlorophenyl)-2,2,2-trifluoroethanamine
• Synonyms: (S)-1-(4-CHLOROPHENYL)-2,2,2-TRIFLUOROETHYLAMINE

Database IDs

• CAS Number: 766498-73-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6396751
• LogD (pH = 7.4): 2.716844
• Log P: 2.7179222
• Molar Refractivity: 44.4565 cm^3
• Polarizability: 16.788216 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%