dibutyl [2-(trifluoromethyl)cyclopropyl]boronate

• ChemBase ID: 282113
• Molecular Formular: C12H22BF3O2
• Molecular Mass: 266.1080896
• Monoisotopic Mass: 266.166495
• SMILES: C1(C(C1)B(OCCCC)OCCCC)C(F)(F)F
• Canonical SMILES: CCCCOB(C1CC1C(F)(F)F)OCCCC
• InChI: InChI=1S/C12H22BF3O2/c1-3-5-7-17-13(18-8-6-4-2)11-9-10(11)12(14,15)16/h10-11H,3-9H2,1-2H3
• InChIKey: DAYNCGMXRPDCQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibutyl [2-(trifluoromethyl)cyclopropyl]boronate
• IUPAC Traditional name: dibutyl 2-(trifluoromethyl)cyclopropylboronate
• Synonyms: dibutoxy[2-(trifluoromethyl)cyclopropyl]borane

Database IDs

• MDL Number: MFCD16990765
• PubChem SID: 180667644
• PubChem CID: 50987919

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.1085
• LogD (pH = 7.4): 5.1085
• Log P: 5.1085
• Molar Refractivity: 59.9304 cm^3
• Polarizability: 24.724993 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.46

Product Information

• Purity: 95%