3-(1,1,2,2,3,3,3-heptafluoropropyl)-2,5-dimethylcyclohexa-2,5-diene-1,4-dione

C11H7F7O2 — CID 15194723

IUPAC3-(1,1,2,2,3,3,3-heptafluoropropyl)-2,5-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(C)=C(C(F)(F)C(F)(F)C(F)(F)F)C1=O
InChIInChI=1S/C11H7F7O2/c1-4-3-6(19)5(2)7(8(4)20)9(12,13)10(14,15)11(16,17)18/h3H,1-2H3
InChIKeyJSSLHIKYFJPTOH-UHFFFAOYSA-N
MW304.16 g/mol
LogP3.23
Rot. Bonds2

About 3-(1,1,2,2,3,3,3-heptafluoropropyl)-2,5-dimethylcyclohexa-2,5-diene-1,4-dione

3-(1,1,2,2,3,3,3-heptafluoropropyl)-2,5-dimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 15194723) has the molecular formula C11H7F7O2 and a molecular weight of 304.16 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,3-heptafluoropropyl)-2,5-dimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,3-heptafluoropropyl)-2,5-dimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID15194723
Molecular FormulaC11H7F7O2
Molecular Weight304.16 g/mol
Exact Mass304.03
IUPAC Name3-(1,1,2,2,3,3,3-heptafluoropropyl)-2,5-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(C)=C(C(F)(F)C(F)(F)C(F)(F)F)C1=O
InChIInChI=1S/C11H7F7O2/c1-4-3-6(19)5(2)7(8(4)20)9(12,13)10(14,15)11(16,17)18/h3H,1-2H3
InChIKeyJSSLHIKYFJPTOH-UHFFFAOYSA-N
XLogP3.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

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4,4,4-Trifluoro-1-(1-cyclohexenyl)-1,3-butanedione
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3,5-Dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione
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2,5-Bis(perfluorobutyl)-1,4-benzoquinone
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(E)-1,1,1-trifluoro-5-methylhept-5-ene-2,4-dione
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3,5-Bis(trifluoromethyl)cyclohexa-3,5-diene-1,2-dione
CID 177853870
3,5,6-Tris(trifluoromethyl)-1-acetylcyclohexa-1,4-diene
CID 541073
2-(1,1,2,2,3,3,3-Heptafluoropropyl)cyclohexa-2,5-diene-1,4-dione
CID 15194720

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,3,3,3-heptafluoropropyl)-2,5-dimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-(1,1,2,2,3,3,3-heptafluoropropyl)-2,5-dimethylcyclohexa-2,5-diene-1,4-dione (CID 15194723) is 3-(1,1,2,2,3,3,3-heptafluoropropyl)-2,5-dimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-(1,1,2,2,3,3,3-heptafluoropropyl)-2,5-dimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-(1,1,2,2,3,3,3-heptafluoropropyl)-2,5-dimethylcyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C(C)=C(C(F)(F)C(F)(F)C(F)(F)F)C1=O.
What is the InChIKey of 3-(1,1,2,2,3,3,3-heptafluoropropyl)-2,5-dimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is JSSLHIKYFJPTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F7O2/c1-4-3-6(19)5(2)7(8(4)20)9(12,13)10(14,15)11(16,17)18/h3H,1-2H3.
What are the key properties of 3-(1,1,2,2,3,3,3-heptafluoropropyl)-2,5-dimethylcyclohexa-2,5-diene-1,4-dione?
3-(1,1,2,2,3,3,3-heptafluoropropyl)-2,5-dimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 304.16 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,3-heptafluoropropyl)-2,5-dimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 15194723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).