2,6-difluoro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohepta-1,3,6-trien-1-yl]benzamide

C20H22BF2NO3 — CID 143518191

IUPAC2,6-difluoro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohepta-1,3,6-trien-1-yl]benzamide
SMILESCC1(C)OB(C2=CC=C(NC(=O)c3c(F)cccc3F)C=CC2)OC1(C)C
InChIInChI=1S/C20H22BF2NO3/c1-19(2)20(3,4)27-21(26-19)13-7-5-8-14(12-11-13)24-18(25)17-15(22)9-6-10-16(17)23/h5-6,8-12H,7H2,1-4H3,(H,24,25)
InChIKeyDWUFCLCFNJZFCC-UHFFFAOYSA-N
MW373.21 g/mol
LogP4.10
Rot. Bonds3

About 2,6-difluoro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohepta-1,3,6-trien-1-yl]benzamide

2,6-difluoro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohepta-1,3,6-trien-1-yl]benzamide (PubChem CID 143518191) has the molecular formula C20H22BF2NO3 and a molecular weight of 373.21 g/mol. Its IUPAC name is 2,6-difluoro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohepta-1,3,6-trien-1-yl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohepta-1,3,6-trien-1-yl]benzamide
PubChem CID143518191
Molecular FormulaC20H22BF2NO3
Molecular Weight373.21 g/mol
Exact Mass373.17
IUPAC Name2,6-difluoro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohepta-1,3,6-trien-1-yl]benzamide
SMILESCC1(C)OB(C2=CC=C(NC(=O)c3c(F)cccc3F)C=CC2)OC1(C)C
InChIInChI=1S/C20H22BF2NO3/c1-19(2)20(3,4)27-21(26-19)13-7-5-8-14(12-11-13)24-18(25)17-15(22)9-6-10-16(17)23/h5-6,8-12H,7H2,1-4H3,(H,24,25)
InChIKeyDWUFCLCFNJZFCC-UHFFFAOYSA-N
XLogP4.10
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 67086691
1-[2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
CID 100913450
N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 130046624
N-cyclohexa-1,5-dien-1-yl-2-fluoro-6-nitrobenzamide
CID 145019670
N-(3-chlorophenyl)-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 169074886
2,6-difluoro-N-[4-(phenylmethoxymethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 176561369
2,6-difluoro-N-(4-methylphenyl)benzamide;ethane
CID 143234800
N-acetyl-2,6-difluorobenzamide
CID 2805165
N-[2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 166086414
2-chloro-6-fluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide
CID 67359042
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2,6-difluorobenzamide
CID 43546935
N-(4,6-dimethylpyrimidin-2-yl)-2,6-difluorobenzamide
CID 3309967

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohepta-1,3,6-trien-1-yl]benzamide?
The IUPAC name of 2,6-difluoro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohepta-1,3,6-trien-1-yl]benzamide (CID 143518191) is 2,6-difluoro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohepta-1,3,6-trien-1-yl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohepta-1,3,6-trien-1-yl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohepta-1,3,6-trien-1-yl]benzamide is CC1(C)OB(C2=CC=C(NC(=O)c3c(F)cccc3F)C=CC2)OC1(C)C.
What is the InChIKey of 2,6-difluoro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohepta-1,3,6-trien-1-yl]benzamide?
The InChIKey is DWUFCLCFNJZFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BF2NO3/c1-19(2)20(3,4)27-21(26-19)13-7-5-8-14(12-11-13)24-18(25)17-15(22)9-6-10-16(17)23/h5-6,8-12H,7H2,1-4H3,(H,24,25).
What are the key properties of 2,6-difluoro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohepta-1,3,6-trien-1-yl]benzamide?
2,6-difluoro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohepta-1,3,6-trien-1-yl]benzamide has a molecular weight of 373.21 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohepta-1,3,6-trien-1-yl]benzamide is sourced from PubChem (CID 143518191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).