5-bromo-2-(trifluoromethyl)pyridine;tributyl(1-ethoxyethenyl)stannane;1-[6-(trifluoromethyl)-3-pyridinyl]ethanone

C30H43BrF6N2O2Sn — CID 157282229

IUPAC5-bromo-2-(trifluoromethyl)pyridine;tributyl(1-ethoxyethenyl)stannane;1-[6-(trifluoromethyl)-3-pyridinyl]ethanone
SMILESC=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(=O)c1ccc(C(F)(F)F)nc1.FC(F)(F)c1ccc(Br)cn1
InChIInChI=1S/C8H6F3NO.C6H3BrF3N.C4H7O.3C4H9.Sn/c1-5(13)6-2-3-7(12-4-6)8(9,10)11;7-4-1-2-5(11-3-4)6(8,9)10;1-3-5-4-2;3*1-3-4-2;/h2-4H,1H3;1-3H;1,4H2,2H3;3*1,3-4H2,2H3;
InChIKeyAZULLWPNAUYICR-UHFFFAOYSA-N
MW776.29 g/mol
LogP11.09
Rot. Bonds13

About 5-bromo-2-(trifluoromethyl)pyridine;tributyl(1-ethoxyethenyl)stannane;1-[6-(trifluoromethyl)-3-pyridinyl]ethanone

5-bromo-2-(trifluoromethyl)pyridine;tributyl(1-ethoxyethenyl)stannane;1-[6-(trifluoromethyl)-3-pyridinyl]ethanone (PubChem CID 157282229) has the molecular formula C30H43BrF6N2O2Sn and a molecular weight of 776.29 g/mol. Its IUPAC name is 5-bromo-2-(trifluoromethyl)pyridine;tributyl(1-ethoxyethenyl)stannane;1-[6-(trifluoromethyl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name5-bromo-2-(trifluoromethyl)pyridine;tributyl(1-ethoxyethenyl)stannane;1-[6-(trifluoromethyl)-3-pyridinyl]ethanone
PubChem CID157282229
Molecular FormulaC30H43BrF6N2O2Sn
Molecular Weight776.29 g/mol
Exact Mass776.14
IUPAC Name5-bromo-2-(trifluoromethyl)pyridine;tributyl(1-ethoxyethenyl)stannane;1-[6-(trifluoromethyl)-3-pyridinyl]ethanone
SMILESC=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(=O)c1ccc(C(F)(F)F)nc1.FC(F)(F)c1ccc(Br)cn1
InChIInChI=1S/C8H6F3NO.C6H3BrF3N.C4H7O.3C4H9.Sn/c1-5(13)6-2-3-7(12-4-6)8(9,10)11;7-4-1-2-5(11-3-4)6(8,9)10;1-3-5-4-2;3*1-3-4-2;/h2-4H,1H3;1-3H;1,4H2,2H3;3*1,3-4H2,2H3;
InChIKeyAZULLWPNAUYICR-UHFFFAOYSA-N
XLogP11.09
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.29
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-Bromopyridin-2-yl)-1-(2,4-difluorophenyl)-2,2-difluoroethanone
CID 10545637
2-Bromo-1-[6-(trifluoromethyl)pyridin-3-yl]ethan-1-one
CID 53416620
2-(2-Bromo-pyridin-4-yl)-1-(6-fluoro-pyridin-2-yl)-ethanone
CID 17968064
1-(6-Methyl-3-pyridinyl)-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]butan-1-one
CID 57606377
1-(6-Bromo-pyridin-2-ylmethyl)-3-(6-trifluoromethyl-pyridine-3-carbonyl)-1H-quinolin-4-one
CID 57754665
Bis[2-(2-fluoropropan-2-yl)-3-pyridinyl]methanone
CID 67402877
1-[6-[6-(Trifluoromethyl)pyridin-3-yl]pyridin-3-yl]propan-1-one
CID 67889885
(E)-3-(6-methyl-2-pyridinyl)-1-[6-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one
CID 68770557
2-(5-Bromo-2-pyridinyl)-1-(2,4-difluorophenyl)-2-fluoropropan-1-one
CID 71164854
2-Bromo-1-[6-(difluoromethyl)-3-pyridyl]propan-1-one
CID 86674204
1-[1-(5-Bromo-pyridin-2-yl)-ethyl]-2-methyl-4-oxo-2'-trifluoromethyl-1,4-dihydro-[3,4']bipyridinyl-5-carboxylic acid methylamide
CID 86711550
(6-Bromo-2-pyridinyl)-(2-fluoro-3-pyridinyl)methanone
CID 87299005

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(trifluoromethyl)pyridine;tributyl(1-ethoxyethenyl)stannane;1-[6-(trifluoromethyl)-3-pyridinyl]ethanone?
The IUPAC name of 5-bromo-2-(trifluoromethyl)pyridine;tributyl(1-ethoxyethenyl)stannane;1-[6-(trifluoromethyl)-3-pyridinyl]ethanone (CID 157282229) is 5-bromo-2-(trifluoromethyl)pyridine;tributyl(1-ethoxyethenyl)stannane;1-[6-(trifluoromethyl)-3-pyridinyl]ethanone.
What is the SMILES notation for 5-bromo-2-(trifluoromethyl)pyridine;tributyl(1-ethoxyethenyl)stannane;1-[6-(trifluoromethyl)-3-pyridinyl]ethanone?
The canonical SMILES for 5-bromo-2-(trifluoromethyl)pyridine;tributyl(1-ethoxyethenyl)stannane;1-[6-(trifluoromethyl)-3-pyridinyl]ethanone is C=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(=O)c1ccc(C(F)(F)F)nc1.FC(F)(F)c1ccc(Br)cn1.
What is the InChIKey of 5-bromo-2-(trifluoromethyl)pyridine;tributyl(1-ethoxyethenyl)stannane;1-[6-(trifluoromethyl)-3-pyridinyl]ethanone?
The InChIKey is AZULLWPNAUYICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO.C6H3BrF3N.C4H7O.3C4H9.Sn/c1-5(13)6-2-3-7(12-4-6)8(9,10)11;7-4-1-2-5(11-3-4)6(8,9)10;1-3-5-4-2;3*1-3-4-2;/h2-4H,1H3;1-3H;1,4H2,2H3;3*1,3-4H2,2H3;.
What are the key properties of 5-bromo-2-(trifluoromethyl)pyridine;tributyl(1-ethoxyethenyl)stannane;1-[6-(trifluoromethyl)-3-pyridinyl]ethanone?
5-bromo-2-(trifluoromethyl)pyridine;tributyl(1-ethoxyethenyl)stannane;1-[6-(trifluoromethyl)-3-pyridinyl]ethanone has a molecular weight of 776.29 g/mol, XLogP of 11.09, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(trifluoromethyl)pyridine;tributyl(1-ethoxyethenyl)stannane;1-[6-(trifluoromethyl)-3-pyridinyl]ethanone is sourced from PubChem (CID 157282229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).