2-bromo-3-fluoro-4,6-dimethylpyridine;ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine

C22H33BBrF4N3O2 — CID 145136745

IUPAC2-bromo-3-fluoro-4,6-dimethylpyridine;ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine
SMILESCC.CC.CC1(C)OB(c2cnc(C(F)(F)F)nc2)OC1(C)C.Cc1cc(C)c(F)c(Br)n1
InChIInChI=1S/C11H14BF3N2O2.C7H7BrFN.2C2H6/c1-9(2)10(3,4)19-12(18-9)7-5-16-8(17-6-7)11(13,14)15;1-4-3-5(2)10-7(8)6(4)9;2*1-2/h5-6H,1-4H3;3H,1-2H3;2*1-2H3
InChIKeyPBSXPOWPMWZKBH-UHFFFAOYSA-N
MW538.23 g/mol
LogP6.45
Rot. Bonds1

About 2-bromo-3-fluoro-4,6-dimethylpyridine;ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine

2-bromo-3-fluoro-4,6-dimethylpyridine;ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine (PubChem CID 145136745) has the molecular formula C22H33BBrF4N3O2 and a molecular weight of 538.23 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4,6-dimethylpyridine;ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-bromo-3-fluoro-4,6-dimethylpyridine;ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine
PubChem CID145136745
Molecular FormulaC22H33BBrF4N3O2
Molecular Weight538.23 g/mol
Exact Mass537.18
IUPAC Name2-bromo-3-fluoro-4,6-dimethylpyridine;ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine
SMILESCC.CC.CC1(C)OB(c2cnc(C(F)(F)F)nc2)OC1(C)C.Cc1cc(C)c(F)c(Br)n1
InChIInChI=1S/C11H14BF3N2O2.C7H7BrFN.2C2H6/c1-9(2)10(3,4)19-12(18-9)7-5-16-8(17-6-7)11(13,14)15;1-4-3-5(2)10-7(8)6(4)9;2*1-2/h5-6H,1-4H3;3H,1-2H3;2*1-2H3
InChIKeyPBSXPOWPMWZKBH-UHFFFAOYSA-N
XLogP6.45
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.23
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 58456329
4-[2-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 67486895
2-(2-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl)pyrimidine
CID 89815150
5-(3-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)pyrimidin-2-amine
CID 90329943
[6-Bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-2-yl]methanamine
CID 122455845
5-(3-Bromo-2-cyclopropyl-6-methylpyridin-4-yl)-2-(trifluoromethyl)pyrimidine
CID 122455871
5-[2-(Bromomethyl)-5-(difluoromethyl)pyridin-4-yl]-2-(trifluoromethyl)pyrimidine
CID 122455924
5-[2-Bromo-6-(bromomethyl)-3-fluoropyridin-4-yl]-2-(trifluoromethyl)pyrimidine
CID 122456046
5-(2-Bromo-3-fluoro-6-methylpyridin-4-yl)-2-(trifluoromethyl)pyrimidine
CID 122456058
[6-Bromo-5-fluoro-4-[2-(fluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine
CID 122534119
1-[6-bromo-5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-N-methylmethanamine
CID 139563915
2,4-Bis(1,1,2,2,2-pentafluoroethyl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-3-yl]-1,3,5-triazine
CID 140838332

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4,6-dimethylpyridine;ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-bromo-3-fluoro-4,6-dimethylpyridine;ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine (CID 145136745) is 2-bromo-3-fluoro-4,6-dimethylpyridine;ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-bromo-3-fluoro-4,6-dimethylpyridine;ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-bromo-3-fluoro-4,6-dimethylpyridine;ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine is CC.CC.CC1(C)OB(c2cnc(C(F)(F)F)nc2)OC1(C)C.Cc1cc(C)c(F)c(Br)n1.
What is the InChIKey of 2-bromo-3-fluoro-4,6-dimethylpyridine;ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine?
The InChIKey is PBSXPOWPMWZKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BF3N2O2.C7H7BrFN.2C2H6/c1-9(2)10(3,4)19-12(18-9)7-5-16-8(17-6-7)11(13,14)15;1-4-3-5(2)10-7(8)6(4)9;2*1-2/h5-6H,1-4H3;3H,1-2H3;2*1-2H3.
What are the key properties of 2-bromo-3-fluoro-4,6-dimethylpyridine;ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine?
2-bromo-3-fluoro-4,6-dimethylpyridine;ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine has a molecular weight of 538.23 g/mol, XLogP of 6.45, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4,6-dimethylpyridine;ethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 145136745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).