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

C15H8BrF6NO3 — CID 166901702

IUPAC6-[(5-bromo-3-pyridinyl)oxy]-7-(difluoromethyl)-2,2,3,3-tetrafluoroindene-1,1-diol
SMILESOC1(O)c2c(ccc(Oc3cncc(Br)c3)c2C(F)F)C(F)(F)C1(F)F
InChIInChI=1S/C15H8BrF6NO3/c16-6-3-7(5-23-4-6)26-9-2-1-8-11(10(9)12(17)18)14(24,25)15(21,22)13(8,19)20/h1-5,12,24-25H
InChIKeySMVNIZBFRVPDMW-UHFFFAOYSA-N
MW444.13 g/mol
LogP4.45
Rot. Bonds3

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

6-[(5-bromo-3-pyridinyl)oxy]-7-(difluoromethyl)-2,2,3,3-tetrafluoroindene-1,1-diol (PubChem CID 166901702) has the molecular formula C15H8BrF6NO3 and a molecular weight of 444.13 g/mol. Its IUPAC name is 6-[(5-bromo-3-pyridinyl)oxy]-7-(difluoromethyl)-2,2,3,3-tetrafluoroindene-1,1-diol.

Molecular Properties

Compound Name6-[(5-bromo-3-pyridinyl)oxy]-7-(difluoromethyl)-2,2,3,3-tetrafluoroindene-1,1-diol
PubChem CID166901702
Molecular FormulaC15H8BrF6NO3
Molecular Weight444.13 g/mol
Exact Mass442.96
IUPAC Name6-[(5-bromo-3-pyridinyl)oxy]-7-(difluoromethyl)-2,2,3,3-tetrafluoroindene-1,1-diol
SMILESOC1(O)c2c(ccc(Oc3cncc(Br)c3)c2C(F)F)C(F)(F)C1(F)F
InChIInChI=1S/C15H8BrF6NO3/c16-6-3-7(5-23-4-6)26-9-2-1-8-11(10(9)12(17)18)14(24,25)15(21,22)13(8,19)20/h1-5,12,24-25H
InChIKeySMVNIZBFRVPDMW-UHFFFAOYSA-N
XLogP4.45
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.13
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-bromo-3-pyridinyl)oxy]-7-(difluoromethyl)-2,2,3,3-tetrafluoroindene-1,1-diol?
The IUPAC name of 6-[(5-bromo-3-pyridinyl)oxy]-7-(difluoromethyl)-2,2,3,3-tetrafluoroindene-1,1-diol (CID 166901702) is 6-[(5-bromo-3-pyridinyl)oxy]-7-(difluoromethyl)-2,2,3,3-tetrafluoroindene-1,1-diol.
What is the SMILES notation for 6-[(5-bromo-3-pyridinyl)oxy]-7-(difluoromethyl)-2,2,3,3-tetrafluoroindene-1,1-diol?
The canonical SMILES for 6-[(5-bromo-3-pyridinyl)oxy]-7-(difluoromethyl)-2,2,3,3-tetrafluoroindene-1,1-diol is OC1(O)c2c(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-tetrafluoroindene-1,1-diol?
The InChIKey is SMVNIZBFRVPDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrF6NO3/c16-6-3-7(5-23-4-6)26-9-2-1-8-11(10(9)12(17)18)14(24,25)15(21,22)13(8,19)20/h1-5,12,24-25H.
What are the key properties of 6-[(5-bromo-3-pyridinyl)oxy]-7-(difluoromethyl)-2,2,3,3-tetrafluoroindene-1,1-diol?
6-[(5-bromo-3-pyridinyl)oxy]-7-(difluoromethyl)-2,2,3,3-tetrafluoroindene-1,1-diol has a molecular weight of 444.13 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-bromo-3-pyridinyl)oxy]-7-(difluoromethyl)-2,2,3,3-tetrafluoroindene-1,1-diol is sourced from PubChem (CID 166901702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).