{2-amino-1-[2-(trifluoromethyl)phenyl]ethyl}dimethylamine

• ChemBase ID: 31967
• Molecular Formular: C11H15F3N2
• Molecular Mass: 232.2454096
• Monoisotopic Mass: 232.11873315
• SMILES: C(c1c(C(N(C)C)CN)cccc1)(F)(F)F
• Canonical SMILES: NCC(c1ccccc1C(F)(F)F)N(C)C
• InChI: InChI=1S/C11H15F3N2/c1-16(2)10(7-15)8-5-3-4-6-9(8)11(12,13)14/h3-6,10H,7,15H2,1-2H3
• InChIKey: CFRAIORJLQOCSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-amino-1-[2-(trifluoromethyl)phenyl]ethyl}dimethylamine
• IUPAC Traditional name: {2-amino-1-[2-(trifluoromethyl)phenyl]ethyl}dimethylamine
• Synonyms: N*1*,N*1*-Dimethyl-1-(2-trifluoromethyl-phenyl)-ethane-1,2-diamine

Database IDs

• MDL Number: MFCD09735718
• PubChem SID: 160995274
• PubChem CID: 16788956

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.740226
• LogD (pH = 7.4): 0.4135518
• Log P: 2.0552742
• Molar Refractivity: 58.1944 cm^3
• Polarizability: 21.750862 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false