2-fluoro-4-[3-(trifluoromethyl)phenyl]aniline hydrochloride

• ChemBase ID: 19415
• Molecular Formular: C13H10ClF4N
• Molecular Mass: 291.6718128
• Monoisotopic Mass: 291.04378989
• SMILES: c1cc(c2ccc(c(c2)F)N)cc(c1)C(F)(F)F.Cl
• Canonical SMILES: Nc1ccc(cc1F)c1cccc(c1)C(F)(F)F.Cl
• InChI: InChI=1S/C13H9F4N.ClH/c14-11-7-9(4-5-12(11)18)8-2-1-3-10(6-8)13(15,16)17;/h1-7H,18H2;1H
• InChIKey: GXCDSEIFVBGMBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-[3-(trifluoromethyl)phenyl]aniline hydrochloride
• IUPAC Traditional name: 2-fluoro-4-[3-(trifluoromethyl)phenyl]aniline hydrochloride
• Synonyms: 3-Fluoro-3'-(trifluoromethyl)[1,1'-biphenyl]-4-ylamine hydrochloride

Database IDs

• MDL Number: MFCD11506369
• PubChem SID: 160982722
• PubChem CID: 46735542

CALCULATED PROPERTIES

• Acid pKa: 18.995275
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.811954
• LogD (pH = 7.4): 3.812094
• Log P: 3.8120956
• Molar Refractivity: 62.0847 cm^3
• Polarizability: 23.081524 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false