3-(aminomethyl)-5-(trifluoromethyl)aniline

• ChemBase ID: 242499
• Molecular Formular: C8H9F3N2
• Molecular Mass: 190.1656696
• Monoisotopic Mass: 190.07178296
• SMILES: C(c1cc(cc(c1)CN)N)(F)(F)F
• Canonical SMILES: NCc1cc(N)cc(c1)C(F)(F)F
• InChI: InChI=1S/C8H9F3N2/c9-8(10,11)6-1-5(4-12)2-7(13)3-6/h1-3H,4,12-13H2
• InChIKey: LZQNQVAKBKTESA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 3-(aminomethyl)-5-(trifluoromethyl)aniline
• Synonyms: 3-(aminomethyl)-5-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD20727483
• PubChem SID: 164298409
• PubChem CID: 58902344

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8413157
• LogD (pH = 7.4): -0.9053264
• Log P: 1.1479368
• Molar Refractivity: 45.2055 cm^3
• Polarizability: 15.9668665 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.24

Product Information

• Purity: 95%