N-[2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide

C14H18BF2NO3 — CID 166086414

IUPACN-[2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
SMILESCC(=O)Nc1c(F)ccc(B2OC(C)(C)C(C)(C)O2)c1F
InChIInChI=1S/C14H18BF2NO3/c1-8(19)18-12-10(16)7-6-9(11(12)17)15-20-13(2,3)14(4,5)21-15/h6-7H,1-5H3,(H,18,19)
InChIKeyNYAYNKKZWKBCME-UHFFFAOYSA-N
MW297.11 g/mol
LogP2.22
Rot. Bonds2

About N-[2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide

N-[2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide (PubChem CID 166086414) has the molecular formula C14H18BF2NO3 and a molecular weight of 297.11 g/mol. Its IUPAC name is N-[2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
PubChem CID166086414
Molecular FormulaC14H18BF2NO3
Molecular Weight297.11 g/mol
Exact Mass297.13
IUPAC NameN-[2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
SMILESCC(=O)Nc1c(F)ccc(B2OC(C)(C)C(C)(C)O2)c1F
InChIInChI=1S/C14H18BF2NO3/c1-8(19)18-12-10(16)7-6-9(11(12)17)15-20-13(2,3)14(4,5)21-15/h6-7H,1-5H3,(H,18,19)
InChIKeyNYAYNKKZWKBCME-UHFFFAOYSA-N
XLogP2.22
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.11
LogP ≤ 52.22
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

4'-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)acetanilide
CID 2734619
3'-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)acetanilide
CID 2773989
N-(2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetamide
CID 3843065
4-(Carbamoylamino)benzeneboronic acid, pinacol ester
CID 16727440
N-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide
CID 2774007
Tert-butyl 2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)phenylcarbamate
CID 22346775
N-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)propionamide
CID 75176080
tert-Butyl (4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)carbamate
CID 86810446
2,3-Difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 139034210
N-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-YL)-5-(trifluoromethyl)phenyl)acetamide
CID 53217124
N-(2,6-difluorophenyl)propanamide
CID 17019606
N-(2,6-difluorophenyl)-2-methylpropanamide
CID 21304871

Frequently Asked Questions

What is the IUPAC name of N-[2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
The IUPAC name of N-[2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide (CID 166086414) is N-[2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide.
What is the SMILES notation for N-[2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
The canonical SMILES for N-[2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide is CC(=O)Nc1c(F)ccc(B2OC(C)(C)C(C)(C)O2)c1F.
What is the InChIKey of N-[2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
The InChIKey is NYAYNKKZWKBCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BF2NO3/c1-8(19)18-12-10(16)7-6-9(11(12)17)15-20-13(2,3)14(4,5)21-15/h6-7H,1-5H3,(H,18,19).
What are the key properties of N-[2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
N-[2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide has a molecular weight of 297.11 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide is sourced from PubChem (CID 166086414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).