2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)pyridine

C18H19BF3NO2 — CID 172517319

IUPAC2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)pyridine
SMILESCC1(C)OB(c2ccccc2-c2cccc(C(F)(F)F)n2)OC1(C)C
InChIInChI=1S/C18H19BF3NO2/c1-16(2)17(3,4)25-19(24-16)13-9-6-5-8-12(13)14-10-7-11-15(23-14)18(20,21)22/h5-11H,1-4H3
InChIKeyMPZNFIITVNKPTL-UHFFFAOYSA-N
MW349.16 g/mol
LogP4.07
Rot. Bonds2

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

2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)pyridine (PubChem CID 172517319) has the molecular formula C18H19BF3NO2 and a molecular weight of 349.16 g/mol. Its IUPAC name is 2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)pyridine
PubChem CID172517319
Molecular FormulaC18H19BF3NO2
Molecular Weight349.16 g/mol
Exact Mass349.15
IUPAC Name2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)pyridine
SMILESCC1(C)OB(c2ccccc2-c2cccc(C(F)(F)F)n2)OC1(C)C
InChIInChI=1S/C18H19BF3NO2/c1-16(2)17(3,4)25-19(24-16)13-9-6-5-8-12(13)14-10-7-11-15(23-14)18(20,21)22/h5-11H,1-4H3
InChIKeyMPZNFIITVNKPTL-UHFFFAOYSA-N
XLogP4.07
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.16
LogP ≤ 54.07
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-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)pyridine?
The IUPAC name of 2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)pyridine (CID 172517319) is 2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)pyridine is CC1(C)OB(c2ccccc2-c2cccc(C(F)(F)F)n2)OC1(C)C.
What is the InChIKey of 2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)pyridine?
The InChIKey is MPZNFIITVNKPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BF3NO2/c1-16(2)17(3,4)25-19(24-16)13-9-6-5-8-12(13)14-10-7-11-15(23-14)18(20,21)22/h5-11H,1-4H3.
What are the key properties of 2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)pyridine?
2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)pyridine has a molecular weight of 349.16 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 172517319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).