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

• ChemBase ID: 93945
• Molecular Formular: C13H11ClF3N
• Molecular Mass: 273.6813496
• Monoisotopic Mass: 273.0532117
• SMILES: FC(c1c(cccc1)c1cccc(c1)N)(F)F.Cl
• Canonical SMILES: Nc1cccc(c1)c1ccccc1C(F)(F)F.Cl
• InChI: InChI=1S/C13H10F3N.ClH/c14-13(15,16)12-7-2-1-6-11(12)9-4-3-5-10(17)8-9;/h1-8H,17H2;1H
• InChIKey: CIZFMYNRDFCVMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06739425
• PubChem SID: 162080600
• PubChem CID: 2760740

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6613767
• LogD (pH = 7.4): 3.6692917
• Log P: 3.6693938
• Molar Refractivity: 61.8683 cm^3
• Polarizability: 23.329018 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant