1-(3-chlorophenyl)-2,2,2-trifluoroethan-1-amine

• ChemBase ID: 70929
• Molecular Formular: C8H7ClF3N
• Molecular Mass: 209.5960896
• Monoisotopic Mass: 209.02191157
• SMILES: C(C(F)(F)F)(N)c1cc(ccc1)Cl
• Canonical SMILES: Clc1cccc(c1)C(C(F)(F)F)N
• InChI: InChI=1S/C8H7ClF3N/c9-6-3-1-2-5(4-6)7(13)8(10,11)12/h1-4,7H,13H2
• InChIKey: VWKRJAXYSCHDKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-2,2,2-trifluoroethan-1-amine
• IUPAC Traditional name: 1-(3-chlorophenyl)-2,2,2-trifluoroethanamine
• Synonyms: 1-(3-Chlorophenyl)-2,2,2-trifluoroethylamine

Database IDs

• CAS Number: 886368-66-7
• MDL Number: MFCD07374613
• PubChem SID: 162036637
• PubChem CID: 45480342

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.646479
• LogD (pH = 7.4): 2.7169456
• Log P: 2.7179222
• Molar Refractivity: 44.4565 cm^3
• Polarizability: 16.788862 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%