5-bromo-2-(2,2,2-trifluoroethoxy)pyridine;5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine

C19H20BBrF6N2O4 — CID 161428852

IUPAC5-bromo-2-(2,2,2-trifluoroethoxy)pyridine;5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine
SMILESCC1(C)COB(c2ccc(OCC(F)(F)F)nc2)OC1.FC(F)(F)COc1ccc(Br)cn1
InChIInChI=1S/C12H15BF3NO3.C7H5BrF3NO/c1-11(2)6-19-13(20-7-11)9-3-4-10(17-5-9)18-8-12(14,15)16;8-5-1-2-6(12-3-5)13-4-7(9,10)11/h3-5H,6-8H2,1-2H3;1-3H,4H2
InChIKeyVXSVQMKVYDFOEJ-UHFFFAOYSA-N
MW545.08 g/mol
LogP4.58
Rot. Bonds5

About 5-bromo-2-(2,2,2-trifluoroethoxy)pyridine;5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine

5-bromo-2-(2,2,2-trifluoroethoxy)pyridine;5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine (PubChem CID 161428852) has the molecular formula C19H20BBrF6N2O4 and a molecular weight of 545.08 g/mol. Its IUPAC name is 5-bromo-2-(2,2,2-trifluoroethoxy)pyridine;5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine.

Molecular Properties

Compound Name5-bromo-2-(2,2,2-trifluoroethoxy)pyridine;5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine
PubChem CID161428852
Molecular FormulaC19H20BBrF6N2O4
Molecular Weight545.08 g/mol
Exact Mass544.06
IUPAC Name5-bromo-2-(2,2,2-trifluoroethoxy)pyridine;5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine
SMILESCC1(C)COB(c2ccc(OCC(F)(F)F)nc2)OC1.FC(F)(F)COc1ccc(Br)cn1
InChIInChI=1S/C12H15BF3NO3.C7H5BrF3NO/c1-11(2)6-19-13(20-7-11)9-3-4-10(17-5-9)18-8-12(14,15)16;8-5-1-2-6(12-3-5)13-4-7(9,10)11/h3-5H,6-8H2,1-2H3;1-3H,4H2
InChIKeyVXSVQMKVYDFOEJ-UHFFFAOYSA-N
XLogP4.58
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.08
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-(2,2,2-trifluoroethoxy)pyridine;6-(2,2,2-trifluoroethoxy)pyridin-3-ol
CID 161432610
tert-butyl 3-[(5-bromo-2-pyridinyl)oxy]-2,2-dimethylpropanoate;tert-butyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159357625
2-(2-methoxy-2-methylpropoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 58496303
5-bromo-2-[(1-methylcyclopropyl)methoxy]pyridine
CID 97178675
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(1,1,1-trifluorobutan-2-yloxy)pyridine
CID 156747049
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyrimidine
CID 53216765
2-(2-bromoethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 66977689
6-(2,2,2-trifluoroethoxy)pyridine-3-thiol
CID 123782720
4-methyl-6-(2,2,2-trifluoroethoxy)pyridin-3-amine
CID 79176734
ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyrimidine
CID 170582114
N-(3,3-dimethylcyclopentyl)-6-(2,2,2-trifluoroethoxy)pyridin-3-amine
CID 80693595
2-(3,3-dimethylbutoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 155645580

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,2,2-trifluoroethoxy)pyridine;5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine?
The IUPAC name of 5-bromo-2-(2,2,2-trifluoroethoxy)pyridine;5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine (CID 161428852) is 5-bromo-2-(2,2,2-trifluoroethoxy)pyridine;5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine.
What is the SMILES notation for 5-bromo-2-(2,2,2-trifluoroethoxy)pyridine;5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine?
The canonical SMILES for 5-bromo-2-(2,2,2-trifluoroethoxy)pyridine;5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine is CC1(C)COB(c2ccc(OCC(F)(F)F)nc2)OC1.FC(F)(F)COc1ccc(Br)cn1.
What is the InChIKey of 5-bromo-2-(2,2,2-trifluoroethoxy)pyridine;5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine?
The InChIKey is VXSVQMKVYDFOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BF3NO3.C7H5BrF3NO/c1-11(2)6-19-13(20-7-11)9-3-4-10(17-5-9)18-8-12(14,15)16;8-5-1-2-6(12-3-5)13-4-7(9,10)11/h3-5H,6-8H2,1-2H3;1-3H,4H2.
What are the key properties of 5-bromo-2-(2,2,2-trifluoroethoxy)pyridine;5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine?
5-bromo-2-(2,2,2-trifluoroethoxy)pyridine;5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine has a molecular weight of 545.08 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,2,2-trifluoroethoxy)pyridine;5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-(2,2,2-trifluoroethoxy)pyridine is sourced from PubChem (CID 161428852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).