{4-[bis(propan-2-yl)carbamoyl]-2-fluorophenyl}boronic acid

• ChemBase ID: 299100
• Molecular Formular: C13H19BFNO3
• Molecular Mass: 267.1042632
• Monoisotopic Mass: 267.14420209
• SMILES: C(C)(C)N(C(=O)c1cc(c(cc1)B(O)O)F)C(C)C
• Canonical SMILES: CC(N(C(=O)c1ccc(c(c1)F)B(O)O)C(C)C)C
• InChI: InChI=1S/C13H19BFNO3/c1-8(2)16(9(3)4)13(17)10-5-6-11(14(18)19)12(15)7-10/h5-9,18-19H,1-4H3
• InChIKey: WQWHTRBOYASUOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[bis(propan-2-yl)carbamoyl]-2-fluorophenyl}boronic acid
• IUPAC Traditional name: 4-(diisopropylcarbamoyl)-2-fluorophenylboronic acid
• Synonyms: 4-Diisopropylcarbamoyl-2-fluorobenzeneboronic acid

Database IDs

• MDL Number: MFCD20040312
• PubChem SID: 180684631
• PubChem CID: 73996136

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.3475683
• Log P: 2.4346
• Molar Refractivity: 68.0265 cm^3
• Polarizability: 27.108067 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.051754
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4333892

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-P501

Product Information

• Purity: 97%