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

C22H34BF2NO2 — CID 169248983

IUPAC2-tert-butyl-6-(4,4-difluorocyclohexyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)c(C2CCC(F)(F)CC2)nc1C(C)(C)C
InChIInChI=1S/C22H34BF2NO2/c1-14-13-16(23-27-20(5,6)21(7,8)28-23)17(26-18(14)19(2,3)4)15-9-11-22(24,25)12-10-15/h13,15H,9-12H2,1-8H3
InChIKeyTUEGMCFDWFPRKB-UHFFFAOYSA-N
MW393.33 g/mol
LogP5.28
Rot. Bonds2

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

2-tert-butyl-6-(4,4-difluorocyclohexyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 169248983) has the molecular formula C22H34BF2NO2 and a molecular weight of 393.33 g/mol. Its IUPAC name is 2-tert-butyl-6-(4,4-difluorocyclohexyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name2-tert-butyl-6-(4,4-difluorocyclohexyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID169248983
Molecular FormulaC22H34BF2NO2
Molecular Weight393.33 g/mol
Exact Mass393.27
IUPAC Name2-tert-butyl-6-(4,4-difluorocyclohexyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)c(C2CCC(F)(F)CC2)nc1C(C)(C)C
InChIInChI=1S/C22H34BF2NO2/c1-14-13-16(23-27-20(5,6)21(7,8)28-23)17(26-18(14)19(2,3)4)15-9-11-22(24,25)12-10-15/h13,15H,9-12H2,1-8H3
InChIKeyTUEGMCFDWFPRKB-UHFFFAOYSA-N
XLogP5.28
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.33
LogP ≤ 55.28
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-6-(4,4-difluorocyclohexyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 2-tert-butyl-6-(4,4-difluorocyclohexyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 169248983) is 2-tert-butyl-6-(4,4-difluorocyclohexyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 2-tert-butyl-6-(4,4-difluorocyclohexyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 2-tert-butyl-6-(4,4-difluorocyclohexyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is Cc1cc(B2OC(C)(C)C(C)(C)O2)c(C2CCC(F)(F)CC2)nc1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-6-(4,4-difluorocyclohexyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is TUEGMCFDWFPRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34BF2NO2/c1-14-13-16(23-27-20(5,6)21(7,8)28-23)17(26-18(14)19(2,3)4)15-9-11-22(24,25)12-10-15/h13,15H,9-12H2,1-8H3.
What are the key properties of 2-tert-butyl-6-(4,4-difluorocyclohexyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
2-tert-butyl-6-(4,4-difluorocyclohexyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 393.33 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(4,4-difluorocyclohexyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 169248983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).