potassium trifluoro[4-(oxan-4-ylmethoxy)phenyl]boranuide

• ChemBase ID: 243978
• Molecular Formular: C12H15BF3KO2
• Molecular Mass: 298.1508096
• Monoisotopic Mass: 298.07542646
• SMILES: [B-](c1ccc(OCC2CCOCC2)cc1)(F)(F)F.[K+]
• Canonical SMILES: F[B-](c1ccc(cc1)OCC1CCOCC1)(F)F.[K+]
• InChI: InChI=1S/C12H15BF3O2.K/c14-13(15,16)11-1-3-12(4-2-11)18-9-10-5-7-17-8-6-10;/h1-4,10H,5-9H2;/q-1;+1
• InChIKey: VWBXVSQEVOTMEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro[4-(oxan-4-ylmethoxy)phenyl]boranuide
• IUPAC Traditional name: potassium trifluoro[4-(oxan-4-ylmethoxy)phenyl]boranuide
• Synonyms: potassium trifluoro[4-(oxan-4-ylmethoxy)phenyl]boranuide

Database IDs

• MDL Number: MFCD18605946
• PubChem SID: 164299888
• PubChem CID: 63678044

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1329
• LogD (pH = 7.4): 2.1329
• Log P: 2.1329
• Molar Refractivity: 59.7349 cm^3
• Polarizability: 23.566233 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.165

Product Information

• Purity: 95%