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

• ChemBase ID: 93946
• Molecular Formular: C13H11ClF3N
• Molecular Mass: 273.6813496
• Monoisotopic Mass: 273.0532117
• SMILES: Nc1ccccc1c1cc(ccc1)C(F)(F)F.Cl
• Canonical SMILES: Nc1ccccc1c1cccc(c1)C(F)(F)F.Cl
• InChI: InChI=1S/C13H10F3N.ClH/c14-13(15,16)10-5-3-4-9(8-10)11-6-1-2-7-12(11)17;/h1-8H,17H2;1H
• InChIKey: ZFWMQBKNSLEWSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)phenyl]aniline hydrochloride
• IUPAC Traditional name: 2-[3-(trifluoromethyl)phenyl]aniline hydrochloride
• Synonyms: 3'-(Trifluoromethyl)-[1,1'-biphenyl]-2-amine hydrochloride

Database IDs

• CAS Number: 365-06-0
• MDL Number: MFCD08443611
• PubChem SID: 162080601
• PubChem CID: 44717288

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.664657
• LogD (pH = 7.4): 3.6693337
• Log P: 3.6693938
• Molar Refractivity: 61.8683 cm^3
• Polarizability: 23.325209 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant