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

C13H17BF3NO3 — CID 71302686

IUPAC3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,2,2-trifluoroethoxy)pyridine
SMILESCC1(C)OB(c2cnccc2OCC(F)(F)F)OC1(C)C
InChIInChI=1S/C13H17BF3NO3/c1-11(2)12(3,4)21-14(20-11)9-7-18-6-5-10(9)19-8-13(15,16)17/h5-7H,8H2,1-4H3
InChIKeyKPVFJATWEKXIQS-UHFFFAOYSA-N
MW303.09 g/mol
LogP2.32
Rot. Bonds3

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

3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,2,2-trifluoroethoxy)pyridine (PubChem CID 71302686) has the molecular formula C13H17BF3NO3 and a molecular weight of 303.09 g/mol. Its IUPAC name is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,2,2-trifluoroethoxy)pyridine.

Molecular Properties

Compound Name3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,2,2-trifluoroethoxy)pyridine
PubChem CID71302686
Molecular FormulaC13H17BF3NO3
Molecular Weight303.09 g/mol
Exact Mass303.13
IUPAC Name3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,2,2-trifluoroethoxy)pyridine
SMILESCC1(C)OB(c2cnccc2OCC(F)(F)F)OC1(C)C
InChIInChI=1S/C13H17BF3NO3/c1-11(2)12(3,4)21-14(20-11)9-7-18-6-5-10(9)19-8-13(15,16)17/h5-7H,8H2,1-4H3
InChIKeyKPVFJATWEKXIQS-UHFFFAOYSA-N
XLogP2.32
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.09
LogP ≤ 52.32
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 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,2,2-trifluoroethoxy)pyridine?
The IUPAC name of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,2,2-trifluoroethoxy)pyridine (CID 71302686) is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,2,2-trifluoroethoxy)pyridine.
What is the SMILES notation for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,2,2-trifluoroethoxy)pyridine?
The canonical SMILES for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,2,2-trifluoroethoxy)pyridine is CC1(C)OB(c2cnccc2OCC(F)(F)F)OC1(C)C.
What is the InChIKey of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,2,2-trifluoroethoxy)pyridine?
The InChIKey is KPVFJATWEKXIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BF3NO3/c1-11(2)12(3,4)21-14(20-11)9-7-18-6-5-10(9)19-8-13(15,16)17/h5-7H,8H2,1-4H3.
What are the key properties of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,2,2-trifluoroethoxy)pyridine?
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,2,2-trifluoroethoxy)pyridine has a molecular weight of 303.09 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,2,2-trifluoroethoxy)pyridine is sourced from PubChem (CID 71302686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).