2-[2-fluoro-5-(trifluoromethyl)phenyl]ethan-1-amine

• ChemBase ID: 180265
• Molecular Formular: C9H9F4N
• Molecular Mass: 207.1680728
• Monoisotopic Mass: 207.06711217
• SMILES: C(c1cc(c(cc1)F)CCN)(F)(F)F
• Canonical SMILES: NCCc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C9H9F4N/c10-8-2-1-7(9(11,12)13)5-6(8)3-4-14/h1-2,5H,3-4,14H2
• InChIKey: OWVJINCYEZPRBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-fluoro-5-(trifluoromethyl)phenyl]ethan-1-amine
• IUPAC Traditional name: 2-[2-fluoro-5-(trifluoromethyl)phenyl]ethanamine
• Synonyms: 2-fluoro-5-trifluoromethylphenylethylamine

Database IDs

• CAS Number: 771580-10-0
• PubChem SID: 164236175
• PubChem CID: 53403531

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.59152734
• LogD (pH = 7.4): 0.23879948
• Log P: 2.4082258
• Molar Refractivity: 45.4765 cm^3
• Polarizability: 16.389278 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true