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

C19H21BF3NO3 — CID 71302196

IUPAC4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4-(trifluoromethyl)phenyl]methoxy]pyridine
SMILESCC1(C)OB(c2ccnc(OCc3ccc(C(F)(F)F)cc3)c2)OC1(C)C
InChIInChI=1S/C19H21BF3NO3/c1-17(2)18(3,4)27-20(26-17)15-9-10-24-16(11-15)25-12-13-5-7-14(8-6-13)19(21,22)23/h5-11H,12H2,1-4H3
InChIKeyGCHGMZBKSCALLK-UHFFFAOYSA-N
MW379.19 g/mol
LogP3.98
Rot. Bonds4

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

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4-(trifluoromethyl)phenyl]methoxy]pyridine (PubChem CID 71302196) has the molecular formula C19H21BF3NO3 and a molecular weight of 379.19 g/mol. Its IUPAC name is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4-(trifluoromethyl)phenyl]methoxy]pyridine.

Molecular Properties

Compound Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4-(trifluoromethyl)phenyl]methoxy]pyridine
PubChem CID71302196
Molecular FormulaC19H21BF3NO3
Molecular Weight379.19 g/mol
Exact Mass379.16
IUPAC Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4-(trifluoromethyl)phenyl]methoxy]pyridine
SMILESCC1(C)OB(c2ccnc(OCc3ccc(C(F)(F)F)cc3)c2)OC1(C)C
InChIInChI=1S/C19H21BF3NO3/c1-17(2)18(3,4)27-20(26-17)15-9-10-24-16(11-15)25-12-13-5-7-14(8-6-13)19(21,22)23/h5-11H,12H2,1-4H3
InChIKeyGCHGMZBKSCALLK-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 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4-(trifluoromethyl)phenyl]methoxy]pyridine?
The IUPAC name of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4-(trifluoromethyl)phenyl]methoxy]pyridine (CID 71302196) is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4-(trifluoromethyl)phenyl]methoxy]pyridine.
What is the SMILES notation for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4-(trifluoromethyl)phenyl]methoxy]pyridine?
The canonical SMILES for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4-(trifluoromethyl)phenyl]methoxy]pyridine is CC1(C)OB(c2ccnc(OCc3ccc(C(F)(F)F)cc3)c2)OC1(C)C.
What is the InChIKey of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4-(trifluoromethyl)phenyl]methoxy]pyridine?
The InChIKey is GCHGMZBKSCALLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BF3NO3/c1-17(2)18(3,4)27-20(26-17)15-9-10-24-16(11-15)25-12-13-5-7-14(8-6-13)19(21,22)23/h5-11H,12H2,1-4H3.
What are the key properties of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4-(trifluoromethyl)phenyl]methoxy]pyridine?
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4-(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 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4-(trifluoromethyl)phenyl]methoxy]pyridine is sourced from PubChem (CID 71302196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).