methyl 2,6-bis(trifluoroacetamido)hexanoate

• ChemBase ID: 155285
• Molecular Formular: C11H14F6N2O4
• Molecular Mass: 352.2302792
• Monoisotopic Mass: 352.08577626
• SMILES: COC(=O)C(CCCCNC(=O)C(F)(F)F)NC(=O)C(F)(F)F
• Canonical SMILES: COC(=O)C(NC(=O)C(F)(F)F)CCCCNC(=O)C(F)(F)F
• InChI: InChI=1S/C11H14F6N2O4/c1-23-7(20)6(19-9(22)11(15,16)17)4-2-3-5-18-8(21)10(12,13)14/h6H,2-5H2,1H3,(H,18,21)(H,19,22)
• InChIKey: RENGOOCYAJRSCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,6-bis(trifluoroacetamido)hexanoate
• IUPAC Traditional name: methyl 2,6-bis(trifluoroacetamido)hexanoate
• Synonyms: N,N′-Bis(trifluoroacetyl)-L-lysine methyl ester

Database IDs

• CAS Number: 1478-74-6
• MDL Number: MFCD00056343
• PubChem SID: 24900059; 162249423
• PubChem CID: 4640350

CALCULATED PROPERTIES

• Acid pKa: 3.9375582
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.039615516
• LogD (pH = 7.4): -0.5309555
• Log P: 1.3376325
• Molar Refractivity: 63.4866 cm^3
• Polarizability: 23.783758 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ~98% (Any lower purity will be indicated on the label.)
• Empirical Formula (Hill Notation): C11H14F6N2O4