1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;N-fluorooxolan-2-amine;bis(octane);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

C59H99B3Br2F10N4O10Si — CID 158165064

IUPAC1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;N-fluorooxolan-2-amine;bis(octane);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
SMILESCC(=O)c1cncc(Br)c1.CC(O)(c1cncc(B(O)O)c1)C(F)(F)F.CC(O)(c1cncc(Br)c1)C(F)(F)F.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCCCCCCC.CCCCCCCC.C[Si](C)(C)C(F)(F)F.FNC1CCCO1
InChIInChI=1S/C12H24B2O4.C8H9BF3NO3.C8H7BrF3NO.2C8H18.C7H6BrNO.C4H9F3Si.C4H8FNO/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-7(14,8(10,11)12)5-2-6(9(15)16)4-13-3-5;1-7(14,8(10,11)12)5-2-6(9)4-13-3-5;2*1-3-5-7-8-6-4-2;1-5(10)6-2-7(8)4-9-3-6;1-8(2,3)4(5,6)7;5-6-4-2-1-3-7-4/h1-8H3;2-4,14-16H,1H3;2-4,14H,1H3;2*3-8H2,1-2H3;2-4H,1H3;1-3H3;4,6H,1-3H2
InChIKeyFWSWTNZKSBHGDV-UHFFFAOYSA-N
MW1434.77 g/mol
LogP16.20
Rot. Bonds16

About 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;N-fluorooxolan-2-amine;bis(octane);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

1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;N-fluorooxolan-2-amine;bis(octane);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 (PubChem CID 158165064) has the molecular formula C59H99B3Br2F10N4O10Si and a molecular weight of 1434.77 g/mol. Its IUPAC name is 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;N-fluorooxolan-2-amine;bis(octane);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.

Molecular Properties

Compound Name1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;N-fluorooxolan-2-amine;bis(octane);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
PubChem CID158165064
Molecular FormulaC59H99B3Br2F10N4O10Si
Molecular Weight1434.77 g/mol
Exact Mass1432.56
IUPAC Name1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;N-fluorooxolan-2-amine;bis(octane);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
SMILESCC(=O)c1cncc(Br)c1.CC(O)(c1cncc(B(O)O)c1)C(F)(F)F.CC(O)(c1cncc(Br)c1)C(F)(F)F.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCCCCCCC.CCCCCCCC.C[Si](C)(C)C(F)(F)F.FNC1CCCO1
InChIInChI=1S/C12H24B2O4.C8H9BF3NO3.C8H7BrF3NO.2C8H18.C7H6BrNO.C4H9F3Si.C4H8FNO/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-7(14,8(10,11)12)5-2-6(9(15)16)4-13-3-5;1-7(14,8(10,11)12)5-2-6(9)4-13-3-5;2*1-3-5-7-8-6-4-2;1-5(10)6-2-7(8)4-9-3-6;1-8(2,3)4(5,6)7;5-6-4-2-1-3-7-4/h1-8H3;2-4,14-16H,1H3;2-4,14H,1H3;2*3-8H2,1-2H3;2-4H,1H3;1-3H3;4,6H,1-3H2
InChIKeyFWSWTNZKSBHGDV-UHFFFAOYSA-N
XLogP16.20
TPSA194.84 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001434.77
LogP ≤ 516.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;N-fluorooxolan-2-amine;bis(octane);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 with MolForge

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Related Compounds

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
2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;N-fluorooxolan-2-amine;methyl 5-bromopyridine-3-carboxylate;bis(octane);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 158913201
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
Magnesium;1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)propan-2-ol;carbanide;2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propan-2-ol;4,4,5,5-tetramethyl-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide;hydrofluoride
CID 158921808
Magnesium;1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)propan-2-ol;carbanide;2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propan-2-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bromide;hydrofluoride
CID 160383941

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;N-fluorooxolan-2-amine;bis(octane);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?
The IUPAC name of 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;N-fluorooxolan-2-amine;bis(octane);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 158165064) is 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;N-fluorooxolan-2-amine;bis(octane);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.
What is the SMILES notation for 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;N-fluorooxolan-2-amine;bis(octane);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?
The canonical SMILES for 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;N-fluorooxolan-2-amine;bis(octane);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 is CC(=O)c1cncc(Br)c1.CC(O)(c1cncc(B(O)O)c1)C(F)(F)F.CC(O)(c1cncc(Br)c1)C(F)(F)F.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCCCCCCC.CCCCCCCC.C[Si](C)(C)C(F)(F)F.FNC1CCCO1.
What is the InChIKey of 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;N-fluorooxolan-2-amine;bis(octane);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?
The InChIKey is FWSWTNZKSBHGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24B2O4.C8H9BF3NO3.C8H7BrF3NO.2C8H18.C7H6BrNO.C4H9F3Si.C4H8FNO/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-7(14,8(10,11)12)5-2-6(9(15)16)4-13-3-5;1-7(14,8(10,11)12)5-2-6(9)4-13-3-5;2*1-3-5-7-8-6-4-2;1-5(10)6-2-7(8)4-9-3-6;1-8(2,3)4(5,6)7;5-6-4-2-1-3-7-4/h1-8H3;2-4,14-16H,1H3;2-4,14H,1H3;2*3-8H2,1-2H3;2-4H,1H3;1-3H3;4,6H,1-3H2.
What are the key properties of 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;N-fluorooxolan-2-amine;bis(octane);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?
1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;N-fluorooxolan-2-amine;bis(octane);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 has a molecular weight of 1434.77 g/mol, XLogP of 16.20, 16 rotatable bonds, 5 hydrogen bond donors, and 14 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;N-fluorooxolan-2-amine;bis(octane);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 is sourced from PubChem (CID 158165064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).