1,1,3,4,4,5-hexafluoro-3,7-dimethylisochromene

C11H8F6O — CID 58660723

IUPAC1,1,3,4,4,5-hexafluoro-3,7-dimethylisochromene
SMILESCc1cc(F)c2c(c1)C(F)(F)OC(C)(F)C2(F)F
InChIInChI=1S/C11H8F6O/c1-5-3-6-8(7(12)4-5)10(14,15)9(2,13)18-11(6,16)17/h3-4H,1-2H3
InChIKeyPUQLOKQEEWHECY-UHFFFAOYSA-N
MW270.17 g/mol
LogP3.99
Rot. Bonds

About 1,1,3,4,4,5-hexafluoro-3,7-dimethylisochromene

1,1,3,4,4,5-hexafluoro-3,7-dimethylisochromene (PubChem CID 58660723) has the molecular formula C11H8F6O and a molecular weight of 270.17 g/mol. Its IUPAC name is 1,1,3,4,4,5-hexafluoro-3,7-dimethylisochromene.

Molecular Properties

Compound Name1,1,3,4,4,5-hexafluoro-3,7-dimethylisochromene
PubChem CID58660723
Molecular FormulaC11H8F6O
Molecular Weight270.17 g/mol
Exact Mass270.05
IUPAC Name1,1,3,4,4,5-hexafluoro-3,7-dimethylisochromene
SMILESCc1cc(F)c2c(c1)C(F)(F)OC(C)(F)C2(F)F
InChIInChI=1S/C11H8F6O/c1-5-3-6-8(7(12)4-5)10(14,15)9(2,13)18-11(6,16)17/h3-4H,1-2H3
InChIKeyPUQLOKQEEWHECY-UHFFFAOYSA-N
XLogP3.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1,3,4,4,5-hexafluoro-3,7-dimethylisochromene?
The IUPAC name of 1,1,3,4,4,5-hexafluoro-3,7-dimethylisochromene (CID 58660723) is 1,1,3,4,4,5-hexafluoro-3,7-dimethylisochromene.
What is the SMILES notation for 1,1,3,4,4,5-hexafluoro-3,7-dimethylisochromene?
The canonical SMILES for 1,1,3,4,4,5-hexafluoro-3,7-dimethylisochromene is Cc1cc(F)c2c(c1)C(F)(F)OC(C)(F)C2(F)F.
What is the InChIKey of 1,1,3,4,4,5-hexafluoro-3,7-dimethylisochromene?
The InChIKey is PUQLOKQEEWHECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F6O/c1-5-3-6-8(7(12)4-5)10(14,15)9(2,13)18-11(6,16)17/h3-4H,1-2H3.
What are the key properties of 1,1,3,4,4,5-hexafluoro-3,7-dimethylisochromene?
1,1,3,4,4,5-hexafluoro-3,7-dimethylisochromene has a molecular weight of 270.17 g/mol, XLogP of 3.99, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,4,4,5-hexafluoro-3,7-dimethylisochromene is sourced from PubChem (CID 58660723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).