6-[(5-bromo-3-pyridinyl)oxy]-7-(difluoromethyl)-2,2,3,3-tetrafluoroinden-1-one

C15H6BrF6NO2 — CID 166903866

IUPAC6-[(5-bromo-3-pyridinyl)oxy]-7-(difluoromethyl)-2,2,3,3-tetrafluoroinden-1-one
SMILESO=C1c2c(ccc(Oc3cncc(Br)c3)c2C(F)F)C(F)(F)C1(F)F
InChIInChI=1S/C15H6BrF6NO2/c16-6-3-7(5-23-4-6)25-9-2-1-8-10(11(9)13(17)18)12(24)15(21,22)14(8,19)20/h1-5,13H
InChIKeyLVEHEXREQZYQAZ-UHFFFAOYSA-N
MW426.11 g/mol
LogP5.50
Rot. Bonds3

About 6-[(5-bromo-3-pyridinyl)oxy]-7-(difluoromethyl)-2,2,3,3-tetrafluoroinden-1-one

6-[(5-bromo-3-pyridinyl)oxy]-7-(difluoromethyl)-2,2,3,3-tetrafluoroinden-1-one (PubChem CID 166903866) has the molecular formula C15H6BrF6NO2 and a molecular weight of 426.11 g/mol. Its IUPAC name is 6-[(5-bromo-3-pyridinyl)oxy]-7-(difluoromethyl)-2,2,3,3-tetrafluoroinden-1-one.

Molecular Properties

Compound Name6-[(5-bromo-3-pyridinyl)oxy]-7-(difluoromethyl)-2,2,3,3-tetrafluoroinden-1-one
PubChem CID166903866
Molecular FormulaC15H6BrF6NO2
Molecular Weight426.11 g/mol
Exact Mass424.95
IUPAC Name6-[(5-bromo-3-pyridinyl)oxy]-7-(difluoromethyl)-2,2,3,3-tetrafluoroinden-1-one
SMILESO=C1c2c(ccc(Oc3cncc(Br)c3)c2C(F)F)C(F)(F)C1(F)F
InChIInChI=1S/C15H6BrF6NO2/c16-6-3-7(5-23-4-6)25-9-2-1-8-10(11(9)13(17)18)12(24)15(21,22)14(8,19)20/h1-5,13H
InChIKeyLVEHEXREQZYQAZ-UHFFFAOYSA-N
XLogP5.50
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.11
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-((5-Bromopyridin-3-yl)oxy)-1-(4-(trifluoromethoxy)phenyl)ethanone
CID 117949154
1-[2-[(5,6-Dibromo-3-pyridinyl)oxy]-6-fluorophenyl]ethanone
CID 129188244
5-[[(3R)-2,2,3-trifluoro-1-oxo-3H-inden-4-yl]oxy]pyridine-3-carbonitrile
CID 141436611
4-[(5-bromo-3-pyridinyl)oxy]-2,2-difluoro-7-methylsulfanyl-3H-inden-1-one
CID 145060306
1,1,2,2-Tetrafluoro-5-(5-fluoropyridin-3-yl)oxy-3-oxoindene-4-carbonitrile
CID 146486926
7-(Difluoromethyl)-2,2,3,3-tetrafluoro-6-[(5-fluoro-3-pyridinyl)oxy]inden-1-one
CID 146486942
(2R)-4-[(5-bromo-3-pyridinyl)oxy]-2-fluoro-7-methylsulfanyl-2,3-dihydroinden-1-one
CID 152907978
CID 153567435
CID 153567435
5,5,6,6-Tetrafluoro-10-(5-fluoropyridin-3-yl)oxy-4-hydroxytricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-one
CID 155214328
5-(4-Cyano-1,1,2,2-tetrafluoro-3-oxoinden-5-yl)oxypyridine-3-carbonitrile
CID 162518137
7-(Difluoromethyl)-2,2,3,3,6-pentafluoroinden-1-one;7-(difluoromethyl)-2,2,3,3-tetrafluoro-6-[(5-fluoro-3-pyridinyl)oxy]inden-1-one;5-fluoropyridin-3-ol
CID 163634021
6-[(5-Bromo-3-pyridinyl)oxy]-7-(difluoromethyl)-2,2,3,3-tetrafluoroindene-1,1-diol
CID 166901702

Frequently Asked Questions

What is the IUPAC name of 6-[(5-bromo-3-pyridinyl)oxy]-7-(difluoromethyl)-2,2,3,3-tetrafluoroinden-1-one?
The IUPAC name of 6-[(5-bromo-3-pyridinyl)oxy]-7-(difluoromethyl)-2,2,3,3-tetrafluoroinden-1-one (CID 166903866) is 6-[(5-bromo-3-pyridinyl)oxy]-7-(difluoromethyl)-2,2,3,3-tetrafluoroinden-1-one.
What is the SMILES notation for 6-[(5-bromo-3-pyridinyl)oxy]-7-(difluoromethyl)-2,2,3,3-tetrafluoroinden-1-one?
The canonical SMILES for 6-[(5-bromo-3-pyridinyl)oxy]-7-(difluoromethyl)-2,2,3,3-tetrafluoroinden-1-one is O=C1c2c(ccc(Oc3cncc(Br)c3)c2C(F)F)C(F)(F)C1(F)F.
What is the InChIKey of 6-[(5-bromo-3-pyridinyl)oxy]-7-(difluoromethyl)-2,2,3,3-tetrafluoroinden-1-one?
The InChIKey is LVEHEXREQZYQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6BrF6NO2/c16-6-3-7(5-23-4-6)25-9-2-1-8-10(11(9)13(17)18)12(24)15(21,22)14(8,19)20/h1-5,13H.
What are the key properties of 6-[(5-bromo-3-pyridinyl)oxy]-7-(difluoromethyl)-2,2,3,3-tetrafluoroinden-1-one?
6-[(5-bromo-3-pyridinyl)oxy]-7-(difluoromethyl)-2,2,3,3-tetrafluoroinden-1-one has a molecular weight of 426.11 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-bromo-3-pyridinyl)oxy]-7-(difluoromethyl)-2,2,3,3-tetrafluoroinden-1-one is sourced from PubChem (CID 166903866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).