N-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridin-2-yl)pivalamide|2,2-dimethyl-N-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridin-2-yl]propanamide|2,2-...

General Information

Structure

Molecular Formula

C₁₇H₂₄BF₃N₂O₃

Molecular Mass

372.1902696

Exact Mass

372.1832077

Charge

InChI

InChI=1S/C17H24BF3N2O3/c1-14(2,3)13(24)23-12-11(8-10(9-22-12)17(19,20)21)18-25-15(4,5)16(6,7)26-18/h8-9H,1-7H3,(H,22,23,24)

InChIKey

HPNRDPOPMKBCOR-UHFFFAOYSA-N

Canonic Smiles

O=C(C(C)(C)C)Nc1ncc(cc1B1OC(C(O1)(C)C)(C)C)C(F)(F)F

Isomeric Smiles

c1(cnc(c(c1)B1OC(C(O1)(C)C)(C)C)NC(=O)C(C)(C)C)C(F)(F)F

Calculated Properties

JChem

Acid pKa

11.668995

H Acceptors

H Donor

LogD (pH = 5.5)

5.35099

LogD (pH = 7.4)

5.3510756

Log P

5.3511

Molar Refractivity

88.4088

Polarizability

34.62375

Polar Surface Area

60.45

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

2,2-dimethyl-N-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridin-2-yl]propanamide

Synonyms

N-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridin-2-yl)pivalamideN-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridin-2-yl)pivalamide

IUPAC Traditional name

2,2-dimethyl-N-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridin-2-yl]propanamide

Names and Identifiers

Registration numbers

PubChem CID

71299102

PubChem SID

162031340

MDL Number

MFCD18206639

Registration numbers

Properties

Safety Information

MSDS Link

Download link

Storage Warning

IRRITANT

TSCA Listed

false

Product Information

Empirical Formula (Hill Notation)

C17H24BF3N2O3

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

ADE000236

Other Notes
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Product of Adesis

Molecule Details

References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

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Calculated Properties