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

C17H25BF2N2O2 — CID 138392227

IUPAC2-(4,4-difluoropiperidin-1-yl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cnc1N1CCC(F)(F)CC1
InChIInChI=1S/C17H25BF2N2O2/c1-12-10-13(18-23-15(2,3)16(4,5)24-18)11-21-14(12)22-8-6-17(19,20)7-9-22/h10-11H,6-9H2,1-5H3
InChIKeyIHWDTOLNSKZBOX-UHFFFAOYSA-N
MW338.21 g/mol
LogP2.92
Rot. Bonds2

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

2-(4,4-difluoropiperidin-1-yl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 138392227) has the molecular formula C17H25BF2N2O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name2-(4,4-difluoropiperidin-1-yl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID138392227
Molecular FormulaC17H25BF2N2O2
Molecular Weight338.21 g/mol
Exact Mass338.20
IUPAC Name2-(4,4-difluoropiperidin-1-yl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cnc1N1CCC(F)(F)CC1
InChIInChI=1S/C17H25BF2N2O2/c1-12-10-13(18-23-15(2,3)16(4,5)24-18)11-21-14(12)22-8-6-17(19,20)7-9-22/h10-11H,6-9H2,1-5H3
InChIKeyIHWDTOLNSKZBOX-UHFFFAOYSA-N
XLogP2.92
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4,4-difluoropiperidin-1-yl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 138392227) is 2-(4,4-difluoropiperidin-1-yl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is Cc1cc(B2OC(C)(C)C(C)(C)O2)cnc1N1CCC(F)(F)CC1.
What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is IHWDTOLNSKZBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BF2N2O2/c1-12-10-13(18-23-15(2,3)16(4,5)24-18)11-21-14(12)22-8-6-17(19,20)7-9-22/h10-11H,6-9H2,1-5H3.
What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
2-(4,4-difluoropiperidin-1-yl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 338.21 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoropiperidin-1-yl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 138392227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).