1,1,4,4-tetrafluoro-5,7-dimethylisochromen-3-one

C11H8F4O2 — CID 58660752

IUPAC1,1,4,4-tetrafluoro-5,7-dimethylisochromen-3-one
SMILESCc1cc(C)c2c(c1)C(F)(F)OC(=O)C2(F)F
InChIInChI=1S/C11H8F4O2/c1-5-3-6(2)8-7(4-5)11(14,15)17-9(16)10(8,12)13/h3-4H,1-2H3
InChIKeyWKTHMNLPQAKCHW-UHFFFAOYSA-N
MW248.17 g/mol
LogP3.00
Rot. Bonds

About 1,1,4,4-tetrafluoro-5,7-dimethylisochromen-3-one

1,1,4,4-tetrafluoro-5,7-dimethylisochromen-3-one (PubChem CID 58660752) has the molecular formula C11H8F4O2 and a molecular weight of 248.17 g/mol. Its IUPAC name is 1,1,4,4-tetrafluoro-5,7-dimethylisochromen-3-one.

Molecular Properties

Compound Name1,1,4,4-tetrafluoro-5,7-dimethylisochromen-3-one
PubChem CID58660752
Molecular FormulaC11H8F4O2
Molecular Weight248.17 g/mol
Exact Mass248.05
IUPAC Name1,1,4,4-tetrafluoro-5,7-dimethylisochromen-3-one
SMILESCc1cc(C)c2c(c1)C(F)(F)OC(=O)C2(F)F
InChIInChI=1S/C11H8F4O2/c1-5-3-6(2)8-7(4-5)11(14,15)17-9(16)10(8,12)13/h3-4H,1-2H3
InChIKeyWKTHMNLPQAKCHW-UHFFFAOYSA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.17
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,4,4-tetrafluoro-5,7-dimethylisochromen-3-one?
The IUPAC name of 1,1,4,4-tetrafluoro-5,7-dimethylisochromen-3-one (CID 58660752) is 1,1,4,4-tetrafluoro-5,7-dimethylisochromen-3-one.
What is the SMILES notation for 1,1,4,4-tetrafluoro-5,7-dimethylisochromen-3-one?
The canonical SMILES for 1,1,4,4-tetrafluoro-5,7-dimethylisochromen-3-one is Cc1cc(C)c2c(c1)C(F)(F)OC(=O)C2(F)F.
What is the InChIKey of 1,1,4,4-tetrafluoro-5,7-dimethylisochromen-3-one?
The InChIKey is WKTHMNLPQAKCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F4O2/c1-5-3-6(2)8-7(4-5)11(14,15)17-9(16)10(8,12)13/h3-4H,1-2H3.
What are the key properties of 1,1,4,4-tetrafluoro-5,7-dimethylisochromen-3-one?
1,1,4,4-tetrafluoro-5,7-dimethylisochromen-3-one has a molecular weight of 248.17 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4,4-tetrafluoro-5,7-dimethylisochromen-3-one is sourced from PubChem (CID 58660752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).