4-fluoro-N-methyl-2-(trifluoromethyl)aniline hydrochloride

• ChemBase ID: 290505
• Molecular Formular: C8H8ClF4N
• Molecular Mass: 229.6024328
• Monoisotopic Mass: 229.02813982
• SMILES: FC(c1cc(F)ccc1NC)(F)F.Cl
• Canonical SMILES: CNc1ccc(cc1C(F)(F)F)F.Cl
• InChI: InChI=1S/C8H7F4N.ClH/c1-13-7-3-2-5(9)4-6(7)8(10,11)12;/h2-4,13H,1H3;1H
• InChIKey: GQOGGYBSPYBESE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-methyl-2-(trifluoromethyl)aniline hydrochloride
• IUPAC Traditional name: 4-fluoro-N-methyl-2-(trifluoromethyl)aniline hydrochloride
• Synonyms: 4-Fluoro-N-methyl-2-(trifluoromethyl)aniline hydrochloride

Database IDs

• CAS Number: 1215205-13-2
• PubChem SID: 180676036
• PubChem CID: 53216829

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4657025
• LogD (pH = 7.4): 2.4665635
• Log P: 2.4665744
• Molar Refractivity: 42.4419 cm^3
• Polarizability: 14.347135 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%