2,5-diamino-6,6,6-trifluorohexanoic acid dihydrochloride

• ChemBase ID: 281428
• Molecular Formular: C6H13Cl2F3N2O2
• Molecular Mass: 273.0808296
• Monoisotopic Mass: 272.03061769
• SMILES: C(C(CCC(C(=O)O)N)N)(F)(F)F.Cl.Cl
• Canonical SMILES: NC(C(=O)O)CCC(C(F)(F)F)N.Cl.Cl
• InChI: InChI=1S/C6H11F3N2O2.2ClH/c7-6(8,9)4(11)2-1-3(10)5(12)13;;/h3-4H,1-2,10-11H2,(H,12,13);2*1H
• InChIKey: KWVMHVZUHPBAMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-diamino-6,6,6-trifluorohexanoic acid dihydrochloride
• IUPAC Traditional name: 2,5-diamino-6,6,6-trifluorohexanoic acid dihydrochloride
• Synonyms: 2,5-diamino-6,6,6-trifluorohexanoic acid dihydrochloride

Database IDs

• MDL Number: MFCD11858221
• PubChem SID: 180666959
• PubChem CID: 45792586

CALCULATED PROPERTIES

• Acid pKa: 1.9256705
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.716834
• LogD (pH = 7.4): -2.4115105
• Log P: -2.416212
• Molar Refractivity: 38.3288 cm^3
• Polarizability: 14.986264 Å^3
• Polar Surface Area: 89.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.272

Product Information

• Purity: 95%