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

C15H17BF2N2O3 — CID 168523812

IUPAC2-cyano-N-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
SMILESCC1(C)OB(c2cc(F)c(NC(=O)CC#N)c(F)c2)OC1(C)C
InChIInChI=1S/C15H17BF2N2O3/c1-14(2)15(3,4)23-16(22-14)9-7-10(17)13(11(18)8-9)20-12(21)5-6-19/h7-8H,5H2,1-4H3,(H,20,21)
InChIKeySGSWXLYDOLYVQF-UHFFFAOYSA-N
MW322.12 g/mol
LogP2.12
Rot. Bonds3

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

2-cyano-N-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide (PubChem CID 168523812) has the molecular formula C15H17BF2N2O3 and a molecular weight of 322.12 g/mol. Its IUPAC name is 2-cyano-N-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
PubChem CID168523812
Molecular FormulaC15H17BF2N2O3
Molecular Weight322.12 g/mol
Exact Mass322.13
IUPAC Name2-cyano-N-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
SMILESCC1(C)OB(c2cc(F)c(NC(=O)CC#N)c(F)c2)OC1(C)C
InChIInChI=1S/C15H17BF2N2O3/c1-14(2)15(3,4)23-16(22-14)9-7-10(17)13(11(18)8-9)20-12(21)5-6-19/h7-8H,5H2,1-4H3,(H,20,21)
InChIKeySGSWXLYDOLYVQF-UHFFFAOYSA-N
XLogP2.12
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.12
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
The IUPAC name of 2-cyano-N-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide (CID 168523812) is 2-cyano-N-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-cyano-N-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
The canonical SMILES for 2-cyano-N-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide is CC1(C)OB(c2cc(F)c(NC(=O)CC#N)c(F)c2)OC1(C)C.
What is the InChIKey of 2-cyano-N-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
The InChIKey is SGSWXLYDOLYVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BF2N2O3/c1-14(2)15(3,4)23-16(22-14)9-7-10(17)13(11(18)8-9)20-12(21)5-6-19/h7-8H,5H2,1-4H3,(H,20,21).
What are the key properties of 2-cyano-N-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
2-cyano-N-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide has a molecular weight of 322.12 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide is sourced from PubChem (CID 168523812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).