potassium trifluoro[4-(piperidin-1-ylmethyl)phenyl]boranuide

• ChemBase ID: 297919
• Molecular Formular: C12H16BF3KN
• Molecular Mass: 281.1666496
• Monoisotopic Mass: 281.09649626
• SMILES: [B-](c1ccc(cc1)CN1CCCCC1)(F)(F)F.[K+]
• Canonical SMILES: F[B-](c1ccc(cc1)CN1CCCCC1)(F)F.[K+]
• InChI: InChI=1S/C12H16BF3N.K/c14-13(15,16)12-6-4-11(5-7-12)10-17-8-2-1-3-9-17;/h4-7H,1-3,8-10H2;/q-1;+1
• InChIKey: GVZQCGPPZMMSNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro[4-(piperidin-1-ylmethyl)phenyl]boranuide
• IUPAC Traditional name: potassium trifluoro[4-(piperidin-1-ylmethyl)phenyl]boranuide
• Synonyms: Potassium 4-(1-piperidinylmethyl)phenyltrifluoroborate; 4-(1-哌啶基甲基)苯基三氟硼酸钾

Database IDs

• MDL Number: MFCD16293905
• PubChem SID: 180683450
• PubChem CID: 53488027

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.76642436
• LogD (pH = 7.4): 0.8476311
• Log P: 2.7385
• Molar Refractivity: 60.6629 cm^3
• Polarizability: 23.608751 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%