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

• ChemBase ID: 280111
• Molecular Formular: C9H9F4N
• Molecular Mass: 207.1680728
• Monoisotopic Mass: 207.06711217
• SMILES: C(c1c(C(N)CF)cccc1)(F)(F)F
• Canonical SMILES: FCC(c1ccccc1C(F)(F)F)N
• InChI: InChI=1S/C9H9F4N/c10-5-8(14)6-3-1-2-4-7(6)9(11,12)13/h1-4,8H,5,14H2
• InChIKey: HQHBTFKQEKERFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040707
• PubChem SID: 180665642
• PubChem CID: 16228753

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.32403204
• LogD (pH = 7.4): 1.3422779
• Log P: 2.2376196
• Molar Refractivity: 44.7755 cm^3
• Polarizability: 16.476776 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.009

Product Information

• Purity: 95%