4,4,4-trifluorobutane-1,3-diamine dihydrochloride

• ChemBase ID: 273279
• Molecular Formular: C4H11Cl2F3N2
• Molecular Mass: 215.0447496
• Monoisotopic Mass: 214.02513838
• SMILES: C(C(N)CCN)(F)(F)F.Cl.Cl
• Canonical SMILES: NCCC(C(F)(F)F)N.Cl.Cl
• InChI: InChI=1S/C4H9F3N2.2ClH/c5-4(6,7)3(9)1-2-8;;/h3H,1-2,8-9H2;2*1H
• InChIKey: BFUUYDNVHPDETI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluorobutane-1,3-diamine dihydrochloride
• IUPAC Traditional name: 4,4,4-trifluorobutane-1,3-diamine dihydrochloride
• Synonyms: 4,4,4-trifluorobutane-1,3-diamine dihydrochloride

Database IDs

• MDL Number: MFCD18483310
• PubChem SID: 164329189
• PubChem CID: 54592797

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.399566
• LogD (pH = 7.4): -2.9163752
• Log P: -0.34761962
• Molar Refractivity: 27.8543 cm^3
• Polarizability: 10.630001 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): -0.92

Product Information

• Purity: 95%