N-(3-aminopropyl)-2,2,2-trifluoroacetamide hydrochloride

• ChemBase ID: 179067
• Molecular Formular: C5H10ClF3N2O
• Molecular Mass: 206.5939096
• Monoisotopic Mass: 206.04337529
• SMILES: NCCCNC(=O)C(F)(F)F.Cl
• Canonical SMILES: NCCCNC(=O)C(F)(F)F.Cl
• InChI: InChI=1S/C5H9F3N2O.ClH/c6-5(7,8)4(11)10-3-1-2-9;/h1-3,9H2,(H,10,11);1H
• InChIKey: QTNUPWKEDQOSGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)-2,2,2-trifluoroacetamide hydrochloride
• IUPAC Traditional name: N-(3-aminopropyl)-2,2,2-trifluoroacetamide hydrochloride
• Synonyms: N-(3-Aminopropyl)-2,2,2-trifluoroacetamide Hydrochloride; Mono N-Trifluoroacetyl Diaminopropane Hydrochloride; N-Trifluoroacetyl-1,3-propylenediamine Hydrochloride

Database IDs

• PubChem SID: 164234977
• PubChem CID: 71752754

CALCULATED PROPERTIES

• Acid pKa: 5.5732574
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6228225
• LogD (pH = 7.4): -1.2936379
• Log P: -1.2891018
• Molar Refractivity: 33.188 cm^3
• Polarizability: 12.305324 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T789680

Used in the preparation of aminoalkylphosphoramidate linkage-containing oligonucleotide derivatives,

REFERENCES

• Marini, F., et al.: J. Biol. Chem., 278, 32014 (2003)
• Takata, K., et al.: J. Biol .Chem., 281, 23445 (2003)
• Minko, I., et al.: Mutat. Res. 637, 161 (2003)