2-(3,3-difluoropyrrolidin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine

C16H20BF5N2O2 — CID 168984059

IUPAC2-(3,3-difluoropyrrolidin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine
SMILESCC1(C)OB(c2cc(N3CCC(F)(F)C3)nc(C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C16H20BF5N2O2/c1-13(2)14(3,4)26-17(25-13)10-7-11(16(20,21)22)23-12(8-10)24-6-5-15(18,19)9-24/h7-8H,5-6,9H2,1-4H3
InChIKeyNGEPCRRXEWXZAI-UHFFFAOYSA-N
MW378.15 g/mol
LogP3.24
Rot. Bonds2

About 2-(3,3-difluoropyrrolidin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine

2-(3,3-difluoropyrrolidin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine (PubChem CID 168984059) has the molecular formula C16H20BF5N2O2 and a molecular weight of 378.15 g/mol. Its IUPAC name is 2-(3,3-difluoropyrrolidin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-(3,3-difluoropyrrolidin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine
PubChem CID168984059
Molecular FormulaC16H20BF5N2O2
Molecular Weight378.15 g/mol
Exact Mass378.15
IUPAC Name2-(3,3-difluoropyrrolidin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine
SMILESCC1(C)OB(c2cc(N3CCC(F)(F)C3)nc(C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C16H20BF5N2O2/c1-13(2)14(3,4)26-17(25-13)10-7-11(16(20,21)22)23-12(8-10)24-6-5-15(18,19)9-24/h7-8H,5-6,9H2,1-4H3
InChIKeyNGEPCRRXEWXZAI-UHFFFAOYSA-N
XLogP3.24
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.15
LogP ≤ 53.24
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-(3,3-difluoropyrrolidin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine?
The IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine (CID 168984059) is 2-(3,3-difluoropyrrolidin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-(3,3-difluoropyrrolidin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine?
The canonical SMILES for 2-(3,3-difluoropyrrolidin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine is CC1(C)OB(c2cc(N3CCC(F)(F)C3)nc(C(F)(F)F)c2)OC1(C)C.
What is the InChIKey of 2-(3,3-difluoropyrrolidin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine?
The InChIKey is NGEPCRRXEWXZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BF5N2O2/c1-13(2)14(3,4)26-17(25-13)10-7-11(16(20,21)22)23-12(8-10)24-6-5-15(18,19)9-24/h7-8H,5-6,9H2,1-4H3.
What are the key properties of 2-(3,3-difluoropyrrolidin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine?
2-(3,3-difluoropyrrolidin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine has a molecular weight of 378.15 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropyrrolidin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 168984059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).