ammonium 2-amino-1,1,1,3,3,3-hexafluoropropan-2-olate

• ChemBase ID: 94605
• Molecular Formular: C3H6F6N2O
• Molecular Mass: 200.0829592
• Monoisotopic Mass: 200.03843214
• SMILES: NC(C(F)(F)F)(C(F)(F)F)[O-].[NH4+]
• Canonical SMILES: [O-]C(C(F)(F)F)(C(F)(F)F)N.[NH4+]
• InChI: InChI=1S/C3H2F6NO.H3N/c4-2(5,6)1(10,11)3(7,8)9;/h10H2;1H3/q-1;/p+1
• InChIKey: IWFMKKLDPOBEHS-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: ammonium 2-amino-1,1,1,3,3,3-hexafluoropropan-2-olate
• IUPAC Traditional name: ammonium 2-amino-1,1,1,3,3,3-hexafluoropropan-2-olate
• Synonyms: Ammonium 2-aminohexafluoroisopropoxide 97%

Database IDs

• MDL Number: MFCD07784295
• PubChem SID: 162081259
• PubChem CID: 44717316

CALCULATED PROPERTIES

• Acid pKa: 6.7026606
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1284238
• LogD (pH = 7.4): 0.3801831
• Log P: 1.1548166
• Molar Refractivity: 32.5068 cm^3
• Polarizability: 8.236687 Å^3
• Polar Surface Area: 49.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-91°C

Safety Information

• Storage Warning: Irritant