azanyliumylidene pentafluoropropanoate

• ChemBase ID: 97769
• Molecular Formular: C3F5NO2
• Molecular Mass: 177.029616
• Monoisotopic Mass: 176.98491935
• SMILES: O=C(C(F)(C(F)(F)F)F)[O-].[N+]
• Canonical SMILES: [O-]C(=O)C(C(F)(F)F)(F)F.[N+]
• InChI: InChI=1S/C3HF5O2.N/c4-2(5,1(9)10)3(6,7)8;/h(H,9,10);/q;+1/p-1
• InChIKey: VUMGIKUJNNNAHD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: azanyliumylidene pentafluoropropanoate
• IUPAC Traditional name: azanyliumylidene pentafluoropropanoate
• Synonyms: Ammonium pentafluoropropionate; Ammonium perfluoropropanoate

Database IDs

• PubChem SID: 162105061
• PubChem CID: 71300100

CALCULATED PROPERTIES

• Acid pKa: 1.3684716
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.8229642
• LogD (pH = 7.4): -1.9184777
• Log P: 1.6096257
• Molar Refractivity: 29.159 cm^3
• Polarizability: 7.016677 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful