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

C9H3F7O2 — CID 15194720

IUPAC2-(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(C(F)(F)C(F)(F)C(F)(F)F)=C1
InChIInChI=1S/C9H3F7O2/c10-7(11,8(12,13)9(14,15)16)5-3-4(17)1-2-6(5)18/h1-3H
InChIKeyYMLXSXDKKYTGML-UHFFFAOYSA-N
MW276.11 g/mol
LogP2.45
Rot. Bonds2

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

2-(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 15194720) has the molecular formula C9H3F7O2 and a molecular weight of 276.11 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID15194720
Molecular FormulaC9H3F7O2
Molecular Weight276.11 g/mol
Exact Mass276.00
IUPAC Name2-(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(C(F)(F)C(F)(F)C(F)(F)F)=C1
InChIInChI=1S/C9H3F7O2/c10-7(11,8(12,13)9(14,15)16)5-3-4(17)1-2-6(5)18/h1-3H
InChIKeyYMLXSXDKKYTGML-UHFFFAOYSA-N
XLogP2.45
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.11
LogP ≤ 52.45
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

Ethanone, 1-(3,3,6,6-tetrafluoro-1,4-cyclohexadien-1-yl)-
CID 11264020
2,5-Bis(trifluoromethyl)-1,4-benzoquinone
CID 10681713
2-(Trifluoromethyl)cyclohexa-2,5-diene-1,4-dione
CID 13501623
1-(Trifluoroacetyl)-1,4-cyclohexadiene
CID 45080787
2,5-Bis(perfluorobutyl)-1,4-benzoquinone
CID 102087478
3,5-Bis(trifluoromethyl)cyclohexa-3,5-diene-1,2-dione
CID 177853870
2-(1,1,2,2,3,3,3-Heptafluoropropyl)-3-methylcyclohexa-2,5-diene-1,4-dione
CID 15194721
3-(1,1,2,2,3,3,3-Heptafluoropropyl)-2,5-dimethylcyclohexa-2,5-diene-1,4-dione
CID 15194723
2-(1,1,2,2,3,3,3-Heptafluoropropyl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione
CID 15194724
1-Cyclohexa-1,3-dien-1-yl-2,2,2-trifluoroethanone
CID 14932081
2,6-Bis(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione
CID 15655366
4,4-Difluorocyclohex-2-en-1-one
CID 89962116

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexa-2,5-diene-1,4-dione (CID 15194720) is 2-(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexa-2,5-diene-1,4-dione is O=C1C=CC(=O)C(C(F)(F)C(F)(F)C(F)(F)F)=C1.
What is the InChIKey of 2-(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is YMLXSXDKKYTGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F7O2/c10-7(11,8(12,13)9(14,15)16)5-3-4(17)1-2-6(5)18/h1-3H.
What are the key properties of 2-(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexa-2,5-diene-1,4-dione?
2-(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 276.11 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,3-heptafluoropropyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 15194720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).