1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;trimethyl(trifluoromethyl)silane

C19H22Br2F6N2O2Si — CID 161016695

IUPAC1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;trimethyl(trifluoromethyl)silane
SMILESCC(=O)c1cncc(Br)c1.CC(O)(c1cncc(Br)c1)C(F)(F)F.C[Si](C)(C)C(F)(F)F
InChIInChI=1S/C8H7BrF3NO.C7H6BrNO.C4H9F3Si/c1-7(14,8(10,11)12)5-2-6(9)4-13-3-5;1-5(10)6-2-7(8)4-9-3-6;1-8(2,3)4(5,6)7/h2-4,14H,1H3;2-4H,1H3;1-3H3
InChIKeyTXUXDOLOXJPFNE-UHFFFAOYSA-N
MW612.28 g/mol
LogP7.09
Rot. Bonds2

About 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;trimethyl(trifluoromethyl)silane

1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;trimethyl(trifluoromethyl)silane (PubChem CID 161016695) has the molecular formula C19H22Br2F6N2O2Si and a molecular weight of 612.28 g/mol. Its IUPAC name is 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;trimethyl(trifluoromethyl)silane.

Molecular Properties

Compound Name1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;trimethyl(trifluoromethyl)silane
PubChem CID161016695
Molecular FormulaC19H22Br2F6N2O2Si
Molecular Weight612.28 g/mol
Exact Mass609.97
IUPAC Name1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;trimethyl(trifluoromethyl)silane
SMILESCC(=O)c1cncc(Br)c1.CC(O)(c1cncc(Br)c1)C(F)(F)F.C[Si](C)(C)C(F)(F)F
InChIInChI=1S/C8H7BrF3NO.C7H6BrNO.C4H9F3Si/c1-7(14,8(10,11)12)5-2-6(9)4-13-3-5;1-5(10)6-2-7(8)4-9-3-6;1-8(2,3)4(5,6)7/h2-4,14H,1H3;2-4H,1H3;1-3H3
InChIKeyTXUXDOLOXJPFNE-UHFFFAOYSA-N
XLogP7.09
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.28
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Dimagnesium;2-(5-bromo-3-pyridinyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;3,5-dibromopyridine;5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridine-3-carbaldehyde;1,1,1,3,3,3-hexafluoropropan-2-one;propane;dichloride
CID 157305196
1-(5-Bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]boronic acid;trimethyl(trifluoromethyl)silane
CID 157379627
5-Bromo-2-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate
CID 158340292
1-(5-Bromopyridin-3-yl)ethanone;2-(5-bromopyridin-3-yl)-1,1,1-trifluoropropan-2-ol
CID 158396497
CID 158838022
CID 158838022
1-(5-Bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]boronic acid;trimethyl(trifluoromethyl)silane
CID 159766640
5-Bromopyridine-3-carbaldehyde;1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanol
CID 160498302
2-(5-Bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;2-hydroxy-1-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]ethanone;methane
CID 161919615
1-(6-Bromo-3-pyridinyl)-2,2,2-trifluoroethanol;1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanone
CID 167566210
(6-Bromo-3-pyridinyl)-cyclopropylmethanone;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-2,2,2-trifluoroethanol
CID 167584127
6-Bromopyridine-3-carbaldehyde;1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanol
CID 167668116
1-(6-Bromo-3-pyridinyl)ethanone;2-(6-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol
CID 167693535

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;trimethyl(trifluoromethyl)silane?
The IUPAC name of 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;trimethyl(trifluoromethyl)silane (CID 161016695) is 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;trimethyl(trifluoromethyl)silane.
What is the SMILES notation for 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;trimethyl(trifluoromethyl)silane?
The canonical SMILES for 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;trimethyl(trifluoromethyl)silane is CC(=O)c1cncc(Br)c1.CC(O)(c1cncc(Br)c1)C(F)(F)F.C[Si](C)(C)C(F)(F)F.
What is the InChIKey of 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;trimethyl(trifluoromethyl)silane?
The InChIKey is TXUXDOLOXJPFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3NO.C7H6BrNO.C4H9F3Si/c1-7(14,8(10,11)12)5-2-6(9)4-13-3-5;1-5(10)6-2-7(8)4-9-3-6;1-8(2,3)4(5,6)7/h2-4,14H,1H3;2-4H,1H3;1-3H3.
What are the key properties of 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;trimethyl(trifluoromethyl)silane?
1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;trimethyl(trifluoromethyl)silane has a molecular weight of 612.28 g/mol, XLogP of 7.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;trimethyl(trifluoromethyl)silane is sourced from PubChem (CID 161016695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).