1-[(2E)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-yl]-4-(trifluoromethyl)piperidine

• ChemBase ID: 65935
• Molecular Formular: C15H25BF3NO2
• Molecular Mass: 319.1707096
• Monoisotopic Mass: 319.19304411
• SMILES: C(=C\CN1CCC(CC1)C(F)(F)F)/B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: FC(C1CCN(CC1)C/C=C/B1OC(C(O1)(C)C)(C)C)(F)F
• InChI: InChI=1S/C15H25BF3NO2/c1-13(2)14(3,4)22-16(21-13)8-5-9-20-10-6-12(7-11-20)15(17,18)19/h5,8,12H,6-7,9-11H2,1-4H3/b8-5+
• InChIKey: OSHWMNZNCOZQEZ-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-yl]-4-(trifluoromethyl)piperidine
• IUPAC Traditional name: 1-[(2E)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-yl]-4-(trifluoromethyl)piperidine
• Synonyms: (E)-1-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)allyl)-4-(trifluoromethyl)piperidine

Database IDs

• CAS Number: 865652-21-7
• MDL Number: MFCD21648272
• PubChem SID: 162031674
• PubChem CID: 71299206

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.884467
• LogD (pH = 7.4): 3.567906
• Log P: 3.9811
• Molar Refractivity: 76.4446 cm^3
• Polarizability: 30.754946 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%