2-amino-N-{[3,5-bis(trifluoromethyl)phenyl]methyl}-N-methylacetamide hydrochloride

• ChemBase ID: 158022
• Molecular Formular: C12H13ClF6N2O
• Molecular Mass: 350.6878392
• Monoisotopic Mass: 350.06206005
• SMILES: CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)CN.Cl
• Canonical SMILES: NCC(=O)N(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C.Cl
• InChI: InChI=1S/C12H12F6N2O.ClH/c1-20(10(21)5-19)6-7-2-8(11(13,14)15)4-9(3-7)12(16,17)18;/h2-4H,5-6,19H2,1H3;1H
• InChIKey: ZBROHYVGMMPRKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-{[3,5-bis(trifluoromethyl)phenyl]methyl}-N-methylacetamide hydrochloride
• IUPAC Traditional name: 2-amino-N-{[3,5-bis(trifluoromethyl)phenyl]methyl}-N-methylacetamide hydrochloride
• Synonyms: AMACE 1; 2-Amino-N-[3,5-bis(trifluoromethyl)benzyl]-N-methylacetamide hydrochloride; N1-[3,5-Bis(trifluoromethyl)benzyl]-N1-methylglycinamide hydrochloride; 2-氨基-N-[3,5-双(三氟甲基)苄基]-N-甲基乙酰胺 盐酸盐; N1-[3,5-双(三氟甲基)苄基]-N1-甲基甘氨酰胺 盐酸盐

Database IDs

• CAS Number: 279682-92-7
• MDL Number: MFCD08277045
• PubChem SID: 162252158
• PubChem CID: 71312622

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.51479596
• LogD (pH = 7.4): 1.1692921
• Log P: 1.973104
• Molar Refractivity: 64.179 cm^3
• Polarizability: 23.082027 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (HPLC)
• Grade: for GC derivatization
• Empirical Formula (Hill Notation): C12H12F6N2O · HCl

DETAILS

Sigma Aldrich - 29245

Other Notes
Nucleophilic derivatizing reagent for the very sensitive trace-organic analysis with GC-ECD-MS1