2-(2,4-difluorophenyl)-5-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine

C25H26BF2NO2 — CID 131737228

IUPAC2-(2,4-difluorophenyl)-5-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1-c1ccc(-c2ccc(F)cc2F)nc1
InChIInChI=1S/C25H26BF2NO2/c1-15-11-18(26-30-24(3,4)25(5,6)31-26)12-16(2)23(15)17-7-10-22(29-14-17)20-9-8-19(27)13-21(20)28/h7-14H,1-6H3
InChIKeyUVBTVVNITWNFFF-UHFFFAOYSA-N
MW421.30 g/mol
LogP5.61
Rot. Bonds3

About 2-(2,4-difluorophenyl)-5-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine

2-(2,4-difluorophenyl)-5-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine (PubChem CID 131737228) has the molecular formula C25H26BF2NO2 and a molecular weight of 421.30 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-5-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-5-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
PubChem CID131737228
Molecular FormulaC25H26BF2NO2
Molecular Weight421.30 g/mol
Exact Mass421.20
IUPAC Name2-(2,4-difluorophenyl)-5-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1-c1ccc(-c2ccc(F)cc2F)nc1
InChIInChI=1S/C25H26BF2NO2/c1-15-11-18(26-30-24(3,4)25(5,6)31-26)12-16(2)23(15)17-7-10-22(29-14-17)20-9-8-19(27)13-21(20)28/h7-14H,1-6H3
InChIKeyUVBTVVNITWNFFF-UHFFFAOYSA-N
XLogP5.61
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.30
LogP ≤ 55.61
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 2-(2,4-difluorophenyl)-5-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?
The IUPAC name of 2-(2,4-difluorophenyl)-5-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine (CID 131737228) is 2-(2,4-difluorophenyl)-5-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine.
What is the SMILES notation for 2-(2,4-difluorophenyl)-5-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?
The canonical SMILES for 2-(2,4-difluorophenyl)-5-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine is Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1-c1ccc(-c2ccc(F)cc2F)nc1.
What is the InChIKey of 2-(2,4-difluorophenyl)-5-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?
The InChIKey is UVBTVVNITWNFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BF2NO2/c1-15-11-18(26-30-24(3,4)25(5,6)31-26)12-16(2)23(15)17-7-10-22(29-14-17)20-9-8-19(27)13-21(20)28/h7-14H,1-6H3.
What are the key properties of 2-(2,4-difluorophenyl)-5-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?
2-(2,4-difluorophenyl)-5-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine has a molecular weight of 421.30 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-5-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine is sourced from PubChem (CID 131737228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).