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

C19H21BF3NO3 — CID 177245514

IUPAC3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methoxy]pyridine
SMILESCC1(C)OB(c2cncc(OCc3cccc(C(F)(F)F)c3)c2)OC1(C)C
InChIInChI=1S/C19H21BF3NO3/c1-17(2)18(3,4)27-20(26-17)15-9-16(11-24-10-15)25-12-13-6-5-7-14(8-13)19(21,22)23/h5-11H,12H2,1-4H3
InChIKeyPEXRFLWTOWSGRO-UHFFFAOYSA-N
MW379.19 g/mol
LogP3.98
Rot. Bonds4

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

3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methoxy]pyridine (PubChem CID 177245514) has the molecular formula C19H21BF3NO3 and a molecular weight of 379.19 g/mol. Its IUPAC name is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methoxy]pyridine.

Molecular Properties

Compound Name3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methoxy]pyridine
PubChem CID177245514
Molecular FormulaC19H21BF3NO3
Molecular Weight379.19 g/mol
Exact Mass379.16
IUPAC Name3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methoxy]pyridine
SMILESCC1(C)OB(c2cncc(OCc3cccc(C(F)(F)F)c3)c2)OC1(C)C
InChIInChI=1S/C19H21BF3NO3/c1-17(2)18(3,4)27-20(26-17)15-9-16(11-24-10-15)25-12-13-6-5-7-14(8-13)19(21,22)23/h5-11H,12H2,1-4H3
InChIKeyPEXRFLWTOWSGRO-UHFFFAOYSA-N
XLogP3.98
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.19
LogP ≤ 53.98
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)-5-[[3-(trifluoromethyl)phenyl]methoxy]pyridine?
The IUPAC name of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methoxy]pyridine (CID 177245514) is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methoxy]pyridine.
What is the SMILES notation for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methoxy]pyridine?
The canonical SMILES for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methoxy]pyridine is CC1(C)OB(c2cncc(OCc3cccc(C(F)(F)F)c3)c2)OC1(C)C.
What is the InChIKey of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methoxy]pyridine?
The InChIKey is PEXRFLWTOWSGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BF3NO3/c1-17(2)18(3,4)27-20(26-17)15-9-16(11-24-10-15)25-12-13-6-5-7-14(8-13)19(21,22)23/h5-11H,12H2,1-4H3.
What are the key properties of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methoxy]pyridine?
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methoxy]pyridine has a molecular weight of 379.19 g/mol, XLogP of 3.98, 4 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)-5-[[3-(trifluoromethyl)phenyl]methoxy]pyridine is sourced from PubChem (CID 177245514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).