4-bromo-1,1-difluoroindene;2,7-dibromo-3,3-difluoro-1,2-dihydroindene

C18H11Br3F4 — CID 158107817

IUPAC4-bromo-1,1-difluoroindene;2,7-dibromo-3,3-difluoro-1,2-dihydroindene
SMILESFC1(F)C=Cc2c(Br)cccc21.FC1(F)c2cccc(Br)c2CC1Br
InChIInChI=1S/C9H6Br2F2.C9H5BrF2/c10-7-3-1-2-6-5(7)4-8(11)9(6,12)13;10-8-3-1-2-7-6(8)4-5-9(7,11)12/h1-3,8H,4H2;1-5H
InChIKeyFQBBWXPKMNKOMA-UHFFFAOYSA-N
MW542.99 g/mol
LogP7.43
Rot. Bonds

About 4-bromo-1,1-difluoroindene;2,7-dibromo-3,3-difluoro-1,2-dihydroindene

4-bromo-1,1-difluoroindene;2,7-dibromo-3,3-difluoro-1,2-dihydroindene (PubChem CID 158107817) has the molecular formula C18H11Br3F4 and a molecular weight of 542.99 g/mol. Its IUPAC name is 4-bromo-1,1-difluoroindene;2,7-dibromo-3,3-difluoro-1,2-dihydroindene.

Molecular Properties

Compound Name4-bromo-1,1-difluoroindene;2,7-dibromo-3,3-difluoro-1,2-dihydroindene
PubChem CID158107817
Molecular FormulaC18H11Br3F4
Molecular Weight542.99 g/mol
Exact Mass539.83
IUPAC Name4-bromo-1,1-difluoroindene;2,7-dibromo-3,3-difluoro-1,2-dihydroindene
SMILESFC1(F)C=Cc2c(Br)cccc21.FC1(F)c2cccc(Br)c2CC1Br
InChIInChI=1S/C9H6Br2F2.C9H5BrF2/c10-7-3-1-2-6-5(7)4-8(11)9(6,12)13;10-8-3-1-2-7-6(8)4-5-9(7,11)12/h1-3,8H,4H2;1-5H
InChIKeyFQBBWXPKMNKOMA-UHFFFAOYSA-N
XLogP7.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.99
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,1-difluoroindene;2,7-dibromo-3,3-difluoro-1,2-dihydroindene?
The IUPAC name of 4-bromo-1,1-difluoroindene;2,7-dibromo-3,3-difluoro-1,2-dihydroindene (CID 158107817) is 4-bromo-1,1-difluoroindene;2,7-dibromo-3,3-difluoro-1,2-dihydroindene.
What is the SMILES notation for 4-bromo-1,1-difluoroindene;2,7-dibromo-3,3-difluoro-1,2-dihydroindene?
The canonical SMILES for 4-bromo-1,1-difluoroindene;2,7-dibromo-3,3-difluoro-1,2-dihydroindene is FC1(F)C=Cc2c(Br)cccc21.FC1(F)c2cccc(Br)c2CC1Br.
What is the InChIKey of 4-bromo-1,1-difluoroindene;2,7-dibromo-3,3-difluoro-1,2-dihydroindene?
The InChIKey is FQBBWXPKMNKOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2F2.C9H5BrF2/c10-7-3-1-2-6-5(7)4-8(11)9(6,12)13;10-8-3-1-2-7-6(8)4-5-9(7,11)12/h1-3,8H,4H2;1-5H.
What are the key properties of 4-bromo-1,1-difluoroindene;2,7-dibromo-3,3-difluoro-1,2-dihydroindene?
4-bromo-1,1-difluoroindene;2,7-dibromo-3,3-difluoro-1,2-dihydroindene has a molecular weight of 542.99 g/mol, XLogP of 7.43, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,1-difluoroindene;2,7-dibromo-3,3-difluoro-1,2-dihydroindene is sourced from PubChem (CID 158107817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).