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

• ChemBase ID: 93947
• Molecular Formular: C13H11ClF3N
• Molecular Mass: 273.6813496
• Monoisotopic Mass: 273.0532117
• SMILES: FC(c1ccc(cc1)c1cccc(c1)N)(F)F.Cl
• Canonical SMILES: Nc1cccc(c1)c1ccc(cc1)C(F)(F)F.Cl
• InChI: InChI=1S/C13H10F3N.ClH/c14-13(15,16)11-6-4-9(5-7-11)10-2-1-3-12(17)8-10;/h1-8H,17H2;1H
• InChIKey: QWILAQOUASOAGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(trifluoromethyl)phenyl]aniline hydrochloride
• IUPAC Traditional name: 3-[4-(trifluoromethyl)phenyl]aniline hydrochloride
• Synonyms: 4'-(Trifluoromethyl)-[1,1'-biphenyl]-3-amine hydrochloride; 4-(3-Aminophenyl)benzotrifluoride hydrochloride; 3-[4-(Trifluoromethyl)phenyl]aniline hydrochloride; 3-Amino-4'-(trifluoromethyl)biphenyl hydrochloride

Database IDs

• CAS Number: 1211195-38-8
• MDL Number: MFCD08445323
• PubChem SID: 162080602
• PubChem CID: 44717290

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6603546
• LogD (pH = 7.4): 3.6692786
• Log P: 3.6693938
• Molar Refractivity: 61.8683 cm^3
• Polarizability: 23.325062 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant