(2R,5R)-2,5-diamino-6,6,6-trifluorohexanoic acid hydrochloride

• ChemBase ID: 281184
• Molecular Formular: C6H12ClF3N2O2
• Molecular Mass: 236.6198896
• Monoisotopic Mass: 236.05393997
• SMILES: C([C@@H](CC[C@H](C(=O)O)N)N)(F)(F)F.Cl
• Canonical SMILES: N[C@@H](C(=O)O)CC[C@H](C(F)(F)F)N.Cl
• InChI: InChI=1S/C6H11F3N2O2.ClH/c7-6(8,9)4(11)2-1-3(10)5(12)13;/h3-4H,1-2,10-11H2,(H,12,13);1H/t3-,4-;/m1./s1
• InChIKey: FUGNWTMPZMXRAA-VKKIDBQXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5R)-2,5-diamino-6,6,6-trifluorohexanoic acid hydrochloride
• IUPAC Traditional name: (2R,5R)-2,5-diamino-6,6,6-trifluorohexanoic acid hydrochloride
• Synonyms: (2R,5R)-2,5-diamino-6,6,6-trifluorohexanoic acid hydrochloride

Database IDs

• MDL Number: MFCD11099904
• PubChem SID: 180666715
• PubChem CID: 43810940

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%