3,3,3-trifluoro-1-(4-fluorophenyl)propan-1-amine

• ChemBase ID: 261707
• Molecular Formular: C9H9F4N
• Molecular Mass: 207.1680728
• Monoisotopic Mass: 207.06711217
• SMILES: C(CC(c1ccc(cc1)F)N)(F)(F)F
• Canonical SMILES: Fc1ccc(cc1)C(CC(F)(F)F)N
• InChI: InChI=1S/C9H9F4N/c10-7-3-1-6(2-4-7)8(14)5-9(11,12)13/h1-4,8H,5,14H2
• InChIKey: NDHCCNONCRFSGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-1-(4-fluorophenyl)propan-1-amine
• IUPAC Traditional name: 3,3,3-trifluoro-1-(4-fluorophenyl)propan-1-amine
• Synonyms: 3,3,3-trifluoro-1-(4-fluorophenyl)propan-1-amine

Database IDs

• MDL Number: MFCD09803039
• PubChem SID: 164317617
• PubChem CID: 24688791

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8161066
• LogD (pH = 7.4): 0.31420854
• Log P: 2.3205173
• Molar Refractivity: 44.3199 cm^3
• Polarizability: 16.466541 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.789

Product Information

• Purity: 95%