1-[4-fluoro-3-(trifluoromethyl)phenyl]ethan-1-amine

• ChemBase ID: 243120
• Molecular Formular: C9H9F4N
• Molecular Mass: 207.1680728
• Monoisotopic Mass: 207.06711217
• SMILES: c1(C(F)(F)F)cc(ccc1F)C(N)C
• Canonical SMILES: CC(c1ccc(c(c1)C(F)(F)F)F)N
• InChI: InChI=1S/C9H9F4N/c1-5(14)6-2-3-8(10)7(4-6)9(11,12)13/h2-5H,14H2,1H3
• InChIKey: FYARORXHFRMUIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-fluoro-3-(trifluoromethyl)phenyl]ethan-1-amine
• IUPAC Traditional name: 1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine
• Synonyms: 1-[4-fluoro-3-(trifluoromethyl)phenyl]ethan-1-amine

Database IDs

• MDL Number: MFCD18702837
• PubChem SID: 164299030
• PubChem CID: 18543670

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.45696244
• LogD (pH = 7.4): 0.43818232
• Log P: 2.5361397
• Molar Refractivity: 45.1403 cm^3
• Polarizability: 16.451324 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.429

Product Information

• Purity: 95%