2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C17H25BF2N2O2 — CID 131462695

IUPAC2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2ccc(CCN3CCC(F)(F)C3)nc2)OC1(C)C
InChIInChI=1S/C17H25BF2N2O2/c1-15(2)16(3,4)24-18(23-15)13-5-6-14(21-11-13)7-9-22-10-8-17(19,20)12-22/h5-6,11H,7-10,12H2,1-4H3
InChIKeyHXRGQQXCWUQXCM-UHFFFAOYSA-N
MW338.21 g/mol
LogP2.26
Rot. Bonds4

About 2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 131462695) has the molecular formula C17H25BF2N2O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is 2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID131462695
Molecular FormulaC17H25BF2N2O2
Molecular Weight338.21 g/mol
Exact Mass338.20
IUPAC Name2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2ccc(CCN3CCC(F)(F)C3)nc2)OC1(C)C
InChIInChI=1S/C17H25BF2N2O2/c1-15(2)16(3,4)24-18(23-15)13-5-6-14(21-11-13)7-9-22-10-8-17(19,20)12-22/h5-6,11H,7-10,12H2,1-4H3
InChIKeyHXRGQQXCWUQXCM-UHFFFAOYSA-N
XLogP2.26
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 52.26
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-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 131462695) is 2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC1(C)OB(c2ccc(CCN3CCC(F)(F)C3)nc2)OC1(C)C.
What is the InChIKey of 2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is HXRGQQXCWUQXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BF2N2O2/c1-15(2)16(3,4)24-18(23-15)13-5-6-14(21-11-13)7-9-22-10-8-17(19,20)12-22/h5-6,11H,7-10,12H2,1-4H3.
What are the key properties of 2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 338.21 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 131462695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).