2-(2,2-difluoroethoxy)-6-[3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine-3-carbonitrile

C21H21BF2N2O5 — CID 86636461

IUPAC2-(2,2-difluoroethoxy)-6-[3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine-3-carbonitrile
SMILESCC1(C)OB(c2ccc(Oc3ccc(C#N)c(OCC(F)F)n3)cc2C=O)OC1(C)C
InChIInChI=1S/C21H21BF2N2O5/c1-20(2)21(3,4)31-22(30-20)16-7-6-15(9-14(16)11-27)29-18-8-5-13(10-25)19(26-18)28-12-17(23)24/h5-9,11,17H,12H2,1-4H3
InChIKeyWJXCLHHYBHAONV-UHFFFAOYSA-N
MW430.22 g/mol
LogP3.50
Rot. Bonds7

About 2-(2,2-difluoroethoxy)-6-[3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine-3-carbonitrile

2-(2,2-difluoroethoxy)-6-[3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine-3-carbonitrile (PubChem CID 86636461) has the molecular formula C21H21BF2N2O5 and a molecular weight of 430.22 g/mol. Its IUPAC name is 2-(2,2-difluoroethoxy)-6-[3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(2,2-difluoroethoxy)-6-[3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine-3-carbonitrile
PubChem CID86636461
Molecular FormulaC21H21BF2N2O5
Molecular Weight430.22 g/mol
Exact Mass430.15
IUPAC Name2-(2,2-difluoroethoxy)-6-[3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine-3-carbonitrile
SMILESCC1(C)OB(c2ccc(Oc3ccc(C#N)c(OCC(F)F)n3)cc2C=O)OC1(C)C
InChIInChI=1S/C21H21BF2N2O5/c1-20(2)21(3,4)31-22(30-20)16-7-6-15(9-14(16)11-27)29-18-8-5-13(10-25)19(26-18)28-12-17(23)24/h5-9,11,17H,12H2,1-4H3
InChIKeyWJXCLHHYBHAONV-UHFFFAOYSA-N
XLogP3.50
TPSA90.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.22
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethoxy)-6-[3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine-3-carbonitrile?
The IUPAC name of 2-(2,2-difluoroethoxy)-6-[3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine-3-carbonitrile (CID 86636461) is 2-(2,2-difluoroethoxy)-6-[3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine-3-carbonitrile.
What is the SMILES notation for 2-(2,2-difluoroethoxy)-6-[3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine-3-carbonitrile?
The canonical SMILES for 2-(2,2-difluoroethoxy)-6-[3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine-3-carbonitrile is CC1(C)OB(c2ccc(Oc3ccc(C#N)c(OCC(F)F)n3)cc2C=O)OC1(C)C.
What is the InChIKey of 2-(2,2-difluoroethoxy)-6-[3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine-3-carbonitrile?
The InChIKey is WJXCLHHYBHAONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BF2N2O5/c1-20(2)21(3,4)31-22(30-20)16-7-6-15(9-14(16)11-27)29-18-8-5-13(10-25)19(26-18)28-12-17(23)24/h5-9,11,17H,12H2,1-4H3.
What are the key properties of 2-(2,2-difluoroethoxy)-6-[3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine-3-carbonitrile?
2-(2,2-difluoroethoxy)-6-[3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine-3-carbonitrile has a molecular weight of 430.22 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethoxy)-6-[3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine-3-carbonitrile is sourced from PubChem (CID 86636461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).