tetrafluoroboranuide; trimethyl[(4-nitrophenyl)methyl]azanium

• ChemBase ID: 95453
• Molecular Formular: C10H15BF4N2O2
• Molecular Mass: 282.0429128
• Monoisotopic Mass: 282.11627101
• SMILES: [N+](=O)(c1ccc(cc1)C[N+](C)(C)C)[O-].[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.[O-][N+](=O)c1ccc(cc1)C[N+](C)(C)C
• InChI: InChI=1S/C10H15N2O2.BF4/c1-12(2,3)8-9-4-6-10(7-5-9)11(13)14;2-1(3,4)5/h4-7H,8H2,1-3H3;/q+1;-1
• InChIKey: LSCCAANLACYLRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrafluoroboranuide; trimethyl[(4-nitrophenyl)methyl]azanium
• IUPAC Traditional name: trimethyl[(4-nitrophenyl)methyl]azanium tetrafluoroborate
• Synonyms: trimethyl(4-nitrobenzyl)ammonium tetrafluoroborate

Database IDs

• MDL Number: MFCD00204341
• PubChem SID: 162082102
• PubChem CID: 2779811

CALCULATED PROPERTIES

• Acid pKa: 15.76655
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.30771
• LogD (pH = 7.4): -2.30771
• Log P: -2.30771
• Molar Refractivity: 67.839 cm^3
• Polarizability: 21.005577 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true