3,3,3-trifluoropropane-1,2-diamine dihydrochloride

• ChemBase ID: 239333
• Molecular Formular: C3H9Cl2F3N2
• Molecular Mass: 201.0181696
• Monoisotopic Mass: 200.00948832
• SMILES: C(C(N)CN)(F)(F)F.Cl.Cl
• Canonical SMILES: NCC(C(F)(F)F)N.Cl.Cl
• InChI: InChI=1S/C3H7F3N2.2ClH/c4-3(5,6)2(8)1-7;;/h2H,1,7-8H2;2*1H
• InChIKey: PWIDCEVCHKDDMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoropropane-1,2-diamine dihydrochloride
• IUPAC Traditional name: 3,3,3-trifluoropropane-1,2-diamine dihydrochloride
• Synonyms: 3,3,3-trifluoropropane-1,2-diamine dihydrochloride

Database IDs

• MDL Number: MFCD16617566
• PubChem SID: 164295243
• PubChem CID: 71756388

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.3434062
• LogD (pH = 7.4): -2.1240566
• Log P: -0.40757936
• Molar Refractivity: 22.9889 cm^3
• Polarizability: 8.875362 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.099

Product Information

• Purity: 95%