3-bromo-4-methyl-6-(trifluoromethyl)pyridin-2-amine;3-[(E)-2-ethoxyethenyl]-4-methyl-6-(trifluoromethyl)pyridin-2-amine;2-[(E)-2-ethoxyethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C28H38BBrF6N4O4 — CID 162093391

IUPAC3-bromo-4-methyl-6-(trifluoromethyl)pyridin-2-amine;3-[(E)-2-ethoxyethenyl]-4-methyl-6-(trifluoromethyl)pyridin-2-amine;2-[(E)-2-ethoxyethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCO/C=C/B1OC(C)(C)C(C)(C)O1.CCO/C=C/c1c(C)cc(C(F)(F)F)nc1N.Cc1cc(C(F)(F)F)nc(N)c1Br
InChIInChI=1S/C11H13F3N2O.C10H19BO3.C7H6BrF3N2/c1-3-17-5-4-8-7(2)6-9(11(12,13)14)16-10(8)15;1-6-12-8-7-11-13-9(2,3)10(4,5)14-11;1-3-2-4(7(9,10)11)13-6(12)5(3)8/h4-6H,3H2,1-2H3,(H2,15,16);7-8H,6H2,1-5H3;2H,1H3,(H2,12,13)/b5-4+;8-7+;
InChIKeyZDXMPOXFZTVOMB-VLDRZVHHSA-N
MW699.34 g/mol
LogP7.92
Rot. Bonds6

About 3-bromo-4-methyl-6-(trifluoromethyl)pyridin-2-amine;3-[(E)-2-ethoxyethenyl]-4-methyl-6-(trifluoromethyl)pyridin-2-amine;2-[(E)-2-ethoxyethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

3-bromo-4-methyl-6-(trifluoromethyl)pyridin-2-amine;3-[(E)-2-ethoxyethenyl]-4-methyl-6-(trifluoromethyl)pyridin-2-amine;2-[(E)-2-ethoxyethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 162093391) has the molecular formula C28H38BBrF6N4O4 and a molecular weight of 699.34 g/mol. Its IUPAC name is 3-bromo-4-methyl-6-(trifluoromethyl)pyridin-2-amine;3-[(E)-2-ethoxyethenyl]-4-methyl-6-(trifluoromethyl)pyridin-2-amine;2-[(E)-2-ethoxyethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name3-bromo-4-methyl-6-(trifluoromethyl)pyridin-2-amine;3-[(E)-2-ethoxyethenyl]-4-methyl-6-(trifluoromethyl)pyridin-2-amine;2-[(E)-2-ethoxyethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID162093391
Molecular FormulaC28H38BBrF6N4O4
Molecular Weight699.34 g/mol
Exact Mass698.21
IUPAC Name3-bromo-4-methyl-6-(trifluoromethyl)pyridin-2-amine;3-[(E)-2-ethoxyethenyl]-4-methyl-6-(trifluoromethyl)pyridin-2-amine;2-[(E)-2-ethoxyethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCO/C=C/B1OC(C)(C)C(C)(C)O1.CCO/C=C/c1c(C)cc(C(F)(F)F)nc1N.Cc1cc(C(F)(F)F)nc(N)c1Br
InChIInChI=1S/C11H13F3N2O.C10H19BO3.C7H6BrF3N2/c1-3-17-5-4-8-7(2)6-9(11(12,13)14)16-10(8)15;1-6-12-8-7-11-13-9(2,3)10(4,5)14-11;1-3-2-4(7(9,10)11)13-6(12)5(3)8/h4-6H,3H2,1-2H3,(H2,15,16);7-8H,6H2,1-5H3;2H,1H3,(H2,12,13)/b5-4+;8-7+;
InChIKeyZDXMPOXFZTVOMB-VLDRZVHHSA-N
XLogP7.92
TPSA114.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.34
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-Bromo-6-fluoropyridin-2-amine;6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 159629941
3-Bromo-6-methylpyridin-2-amine;methane;6-methyl-3-propan-2-ylpyridin-2-amine;6-methyl-3-prop-1-en-2-ylpyridin-2-amine;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
CID 160547432
3-Bromo-6-methylpyridin-2-amine;6-methyl-3-propan-2-ylpyridin-2-amine;6-methyl-3-prop-1-en-2-ylpyridin-2-amine;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
CID 167710651

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-6-(trifluoromethyl)pyridin-2-amine;3-[(E)-2-ethoxyethenyl]-4-methyl-6-(trifluoromethyl)pyridin-2-amine;2-[(E)-2-ethoxyethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 3-bromo-4-methyl-6-(trifluoromethyl)pyridin-2-amine;3-[(E)-2-ethoxyethenyl]-4-methyl-6-(trifluoromethyl)pyridin-2-amine;2-[(E)-2-ethoxyethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 162093391) is 3-bromo-4-methyl-6-(trifluoromethyl)pyridin-2-amine;3-[(E)-2-ethoxyethenyl]-4-methyl-6-(trifluoromethyl)pyridin-2-amine;2-[(E)-2-ethoxyethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 3-bromo-4-methyl-6-(trifluoromethyl)pyridin-2-amine;3-[(E)-2-ethoxyethenyl]-4-methyl-6-(trifluoromethyl)pyridin-2-amine;2-[(E)-2-ethoxyethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 3-bromo-4-methyl-6-(trifluoromethyl)pyridin-2-amine;3-[(E)-2-ethoxyethenyl]-4-methyl-6-(trifluoromethyl)pyridin-2-amine;2-[(E)-2-ethoxyethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCO/C=C/B1OC(C)(C)C(C)(C)O1.CCO/C=C/c1c(C)cc(C(F)(F)F)nc1N.Cc1cc(C(F)(F)F)nc(N)c1Br.
What is the InChIKey of 3-bromo-4-methyl-6-(trifluoromethyl)pyridin-2-amine;3-[(E)-2-ethoxyethenyl]-4-methyl-6-(trifluoromethyl)pyridin-2-amine;2-[(E)-2-ethoxyethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is ZDXMPOXFZTVOMB-VLDRZVHHSA-N. The full InChI is InChI=1S/C11H13F3N2O.C10H19BO3.C7H6BrF3N2/c1-3-17-5-4-8-7(2)6-9(11(12,13)14)16-10(8)15;1-6-12-8-7-11-13-9(2,3)10(4,5)14-11;1-3-2-4(7(9,10)11)13-6(12)5(3)8/h4-6H,3H2,1-2H3,(H2,15,16);7-8H,6H2,1-5H3;2H,1H3,(H2,12,13)/b5-4+;8-7+;.
What are the key properties of 3-bromo-4-methyl-6-(trifluoromethyl)pyridin-2-amine;3-[(E)-2-ethoxyethenyl]-4-methyl-6-(trifluoromethyl)pyridin-2-amine;2-[(E)-2-ethoxyethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
3-bromo-4-methyl-6-(trifluoromethyl)pyridin-2-amine;3-[(E)-2-ethoxyethenyl]-4-methyl-6-(trifluoromethyl)pyridin-2-amine;2-[(E)-2-ethoxyethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 699.34 g/mol, XLogP of 7.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-6-(trifluoromethyl)pyridin-2-amine;3-[(E)-2-ethoxyethenyl]-4-methyl-6-(trifluoromethyl)pyridin-2-amine;2-[(E)-2-ethoxyethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 162093391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).