2-(aminomethyl)-4-(trifluoromethyl)aniline

• ChemBase ID: 94597
• Molecular Formular: C8H9F3N2
• Molecular Mass: 190.1656696
• Monoisotopic Mass: 190.07178296
• SMILES: Nc1ccc(cc1CN)C(F)(F)F
• Canonical SMILES: NCc1cc(ccc1N)C(F)(F)F
• InChI: InChI=1S/C8H9F3N2/c9-8(10,11)6-1-2-7(13)5(3-6)4-12/h1-3H,4,12-13H2
• InChIKey: QUVMBUDSNDEGEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-4-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(aminomethyl)-4-(trifluoromethyl)aniline
• Synonyms: 2-Amino-5-(trifluoromethyl)benzylamine , 2-(Aminomethyl)-4-(trifluoromethyl)aniline; 4-Amino-3-(aminomethyl)benzotrifluoride 98%

Database IDs

• MDL Number: MFCD07777112
• PubChem SID: 162081251
• PubChem CID: 26596734

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7493346
• LogD (pH = 7.4): -0.41631815
• Log P: 1.1479368
• Molar Refractivity: 45.2055 cm^3
• Polarizability: 15.966981 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant