potassium ({[(2,4-dimethoxyphenyl)methyl]amino}methyl)trifluoroboranuide

• ChemBase ID: 97652
• Molecular Formular: C10H14BF3KNO2
• Molecular Mass: 287.1281696
• Monoisotopic Mass: 287.07067543
• SMILES: N(C[B-](F)(F)F)Cc1c(cc(cc1)OC)OC.[K+]
• Canonical SMILES: COc1cc(OC)ccc1CNC[B-](F)(F)F.[K+]
• InChI: InChI=1S/C10H14BF3NO2.K/c1-16-9-4-3-8(10(5-9)17-2)6-15-7-11(12,13)14;/h3-5,15H,6-7H2,1-2H3;/q-1;+1
• InChIKey: XACYDKUMQBKOHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium ({[(2,4-dimethoxyphenyl)methyl]amino}methyl)trifluoroboranuide
• IUPAC Traditional name: potassium ion ({[(2,4-dimethoxyphenyl)methyl]amino}methyl)trifluoroboranuide
• Synonyms: Potassium [N-(2,4-dimethoxybenzyl)aminomethyl]trifluoroborate

Database IDs

• PubChem SID: 162105056
• PubChem CID: 71300098

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7114898
• LogD (pH = 7.4): 1.7404184
• Log P: 1.7408
• Molar Refractivity: 55.4603 cm^3
• Polarizability: 22.142756 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful