2-{[2-amino-4-(trifluoromethyl)phenyl](methyl)amino}ethan-1-ol

• ChemBase ID: 47658
• Molecular Formular: C10H13F3N2O
• Molecular Mass: 234.2182296
• Monoisotopic Mass: 234.09799771
• SMILES: C(c1cc(c(cc1)N(CCO)C)N)(F)(F)F
• Canonical SMILES: OCCN(c1ccc(cc1N)C(F)(F)F)C
• InChI: InChI=1S/C10H13F3N2O/c1-15(4-5-16)9-3-2-7(6-8(9)14)10(11,12)13/h2-3,6,16H,4-5,14H2,1H3
• InChIKey: JXBZOMYIVXCZKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-amino-4-(trifluoromethyl)phenyl](methyl)amino}ethan-1-ol
• IUPAC Traditional name: 2-{[2-amino-4-(trifluoromethyl)phenyl](methyl)amino}ethanol
• Synonyms: 2-[2-Amino(methyl)-4-(trifluoromethyl)anilino]-1-ethanol

Database IDs

• MDL Number: MFCD11642967
• PubChem SID: 162052421
• PubChem CID: 43345911

CALCULATED PROPERTIES

• Acid pKa: 15.579746
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.438445
• LogD (pH = 7.4): 1.4400892
• Log P: 1.4401102
• Molar Refractivity: 57.453 cm^3
• Polarizability: 19.94114 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false