2-tert-butyl-3-chloro-6-(4,4-difluorocyclohexyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C21H31BClF2NO2 — CID 169249194

IUPAC2-tert-butyl-3-chloro-6-(4,4-difluorocyclohexyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC(C)(C)c1nc(C2CCC(F)(F)CC2)c(B2OC(C)(C)C(C)(C)O2)cc1Cl
InChIInChI=1S/C21H31BClF2NO2/c1-18(2,3)17-15(23)12-14(22-27-19(4,5)20(6,7)28-22)16(26-17)13-8-10-21(24,25)11-9-13/h12-13H,8-11H2,1-7H3
InChIKeyWHBGXNNUUIHQGT-UHFFFAOYSA-N
MW413.75 g/mol
LogP5.62
Rot. Bonds2

About 2-tert-butyl-3-chloro-6-(4,4-difluorocyclohexyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

2-tert-butyl-3-chloro-6-(4,4-difluorocyclohexyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 169249194) has the molecular formula C21H31BClF2NO2 and a molecular weight of 413.75 g/mol. Its IUPAC name is 2-tert-butyl-3-chloro-6-(4,4-difluorocyclohexyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name2-tert-butyl-3-chloro-6-(4,4-difluorocyclohexyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID169249194
Molecular FormulaC21H31BClF2NO2
Molecular Weight413.75 g/mol
Exact Mass413.21
IUPAC Name2-tert-butyl-3-chloro-6-(4,4-difluorocyclohexyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC(C)(C)c1nc(C2CCC(F)(F)CC2)c(B2OC(C)(C)C(C)(C)O2)cc1Cl
InChIInChI=1S/C21H31BClF2NO2/c1-18(2,3)17-15(23)12-14(22-27-19(4,5)20(6,7)28-22)16(26-17)13-8-10-21(24,25)11-9-13/h12-13H,8-11H2,1-7H3
InChIKeyWHBGXNNUUIHQGT-UHFFFAOYSA-N
XLogP5.62
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.75
LogP ≤ 55.62
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-tert-butyl-3-chloro-6-(4,4-difluorocyclohexyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 2-tert-butyl-3-chloro-6-(4,4-difluorocyclohexyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 169249194) is 2-tert-butyl-3-chloro-6-(4,4-difluorocyclohexyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 2-tert-butyl-3-chloro-6-(4,4-difluorocyclohexyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 2-tert-butyl-3-chloro-6-(4,4-difluorocyclohexyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC(C)(C)c1nc(C2CCC(F)(F)CC2)c(B2OC(C)(C)C(C)(C)O2)cc1Cl.
What is the InChIKey of 2-tert-butyl-3-chloro-6-(4,4-difluorocyclohexyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is WHBGXNNUUIHQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BClF2NO2/c1-18(2,3)17-15(23)12-14(22-27-19(4,5)20(6,7)28-22)16(26-17)13-8-10-21(24,25)11-9-13/h12-13H,8-11H2,1-7H3.
What are the key properties of 2-tert-butyl-3-chloro-6-(4,4-difluorocyclohexyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
2-tert-butyl-3-chloro-6-(4,4-difluorocyclohexyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 413.75 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-chloro-6-(4,4-difluorocyclohexyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 169249194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).