2,2,2-trifluoro-1-phenylethan-1-amine

• ChemBase ID: 258941
• Molecular Formular: C8H8F3N
• Molecular Mass: 175.1510296
• Monoisotopic Mass: 175.06088392
• SMILES: C(C(c1ccccc1)N)(F)(F)F
• Canonical SMILES: NC(C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C8H8F3N/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5,7H,12H2
• InChIKey: DZCAUMADOBDJJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-phenylethan-1-amine
• IUPAC Traditional name: 2,2,2-trifluoro-1-phenylethanamine
• Synonyms: 2,2,2-trifluoro-1-phenylethan-1-amine; 2,2,2-Trifluoro-1-phenylethanaMine

Database IDs

• CAS Number: 22038-85-3; 51586-24-4
• MDL Number: MFCD01166245
• PubChem SID: 164314851
• PubChem CID: 89166

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.028292
• LogD (pH = 7.4): 2.112688
• Log P: 2.1138775
• Molar Refractivity: 39.6517 cm^3
• Polarizability: 14.804085 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.162

Product Information

• Purity: 95%; 96%; 97%