{2-amino-1-[4-(trifluoromethyl)phenyl]ethyl}dimethylamine

• ChemBase ID: 50886
• Molecular Formular: C11H15F3N2
• Molecular Mass: 232.2454096
• Monoisotopic Mass: 232.11873315
• SMILES: C(c1ccc(C(N(C)C)CN)cc1)(F)(F)F
• Canonical SMILES: NCC(c1ccc(cc1)C(F)(F)F)N(C)C
• InChI: InChI=1S/C11H15F3N2/c1-16(2)10(7-15)8-3-5-9(6-4-8)11(12,13)14/h3-6,10H,7,15H2,1-2H3
• InChIKey: SWLFIBVORKOVPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-amino-1-[4-(trifluoromethyl)phenyl]ethyl}dimethylamine
• IUPAC Traditional name: {2-amino-1-[4-(trifluoromethyl)phenyl]ethyl}dimethylamine
• Synonyms: N*1*,N*1*-Dimethyl-1-(4-trifluoromethyl-phenyl)-ethane-1,2-diamine

Database IDs

• MDL Number: MFCD01631937
• PubChem SID: 162055649
• PubChem CID: 3752203

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.893586
• LogD (pH = 7.4): 0.30250716
• Log P: 2.0552742
• Molar Refractivity: 58.1944 cm^3
• Polarizability: 21.750853 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