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

• ChemBase ID: 93944
• Molecular Formular: C13H11ClF3N
• Molecular Mass: 273.6813496
• Monoisotopic Mass: 273.0532117
• SMILES: FC(c1c(cccc1)c1ccc(cc1)N)(F)F.Cl
• Canonical SMILES: Nc1ccc(cc1)c1ccccc1C(F)(F)F.Cl
• InChI: InChI=1S/C13H10F3N.ClH/c14-13(15,16)12-4-2-1-3-11(12)9-5-7-10(17)8-6-9;/h1-8H,17H2;1H
• InChIKey: JFTXGSRGFAVEGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(trifluoromethyl)phenyl]aniline hydrochloride
• IUPAC Traditional name: 4-[2-(trifluoromethyl)phenyl]aniline hydrochloride
• Synonyms: 2'-(Trifluoromethyl)-[1,1'-biphenyl]-4-amine hydrochloride; 4-Amino-2'-(trifluoromethyl)biphenyl hydrochloride

Database IDs

• MDL Number: MFCD04973787
• PubChem SID: 162080599
• PubChem CID: 2760742

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.664244
• LogD (pH = 7.4): 3.6693285
• Log P: 3.6693938
• Molar Refractivity: 61.8683 cm^3
• Polarizability: 23.325382 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant