3-(3,4-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C17H18BF2NO2 — CID 66520514

IUPAC3-(3,4-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2cncc(-c3ccc(F)c(F)c3)c2)OC1(C)C
InChIInChI=1S/C17H18BF2NO2/c1-16(2)17(3,4)23-18(22-16)13-7-12(9-21-10-13)11-5-6-14(19)15(20)8-11/h5-10H,1-4H3
InChIKeyCGOHORIYZDLCRK-UHFFFAOYSA-N
MW317.14 g/mol
LogP3.33
Rot. Bonds2

About 3-(3,4-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

3-(3,4-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 66520514) has the molecular formula C17H18BF2NO2 and a molecular weight of 317.14 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID66520514
Molecular FormulaC17H18BF2NO2
Molecular Weight317.14 g/mol
Exact Mass317.14
IUPAC Name3-(3,4-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2cncc(-c3ccc(F)c(F)c3)c2)OC1(C)C
InChIInChI=1S/C17H18BF2NO2/c1-16(2)17(3,4)23-18(22-16)13-7-12(9-21-10-13)11-5-6-14(19)15(20)8-11/h5-10H,1-4H3
InChIKeyCGOHORIYZDLCRK-UHFFFAOYSA-N
XLogP3.33
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(3,4-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 3-(3,4-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 66520514) is 3-(3,4-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 3-(3,4-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 3-(3,4-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC1(C)OB(c2cncc(-c3ccc(F)c(F)c3)c2)OC1(C)C.
What is the InChIKey of 3-(3,4-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is CGOHORIYZDLCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BF2NO2/c1-16(2)17(3,4)23-18(22-16)13-7-12(9-21-10-13)11-5-6-14(19)15(20)8-11/h5-10H,1-4H3.
What are the key properties of 3-(3,4-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
3-(3,4-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 317.14 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 66520514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).