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

C10H5F7O2 — CID 15194721

IUPAC2-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C(F)(F)C(F)(F)C(F)(F)F)C(=O)C=CC1=O
InChIInChI=1S/C10H5F7O2/c1-4-5(18)2-3-6(19)7(4)8(11,12)9(13,14)10(15,16)17/h2-3H,1H3
InChIKeyLMMFEBDMYFLPNZ-UHFFFAOYSA-N
MW290.13 g/mol
LogP2.84
Rot. Bonds2

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

2-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 15194721) has the molecular formula C10H5F7O2 and a molecular weight of 290.13 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID15194721
Molecular FormulaC10H5F7O2
Molecular Weight290.13 g/mol
Exact Mass290.02
IUPAC Name2-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C(F)(F)C(F)(F)C(F)(F)F)C(=O)C=CC1=O
InChIInChI=1S/C10H5F7O2/c1-4-5(18)2-3-6(19)7(4)8(11,12)9(13,14)10(15,16)17/h2-3H,1H3
InChIKeyLMMFEBDMYFLPNZ-UHFFFAOYSA-N
XLogP2.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.13
LogP ≤ 52.84
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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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methylcyclohexa-2,5-diene-1,4-dione (CID 15194721) is 2-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methylcyclohexa-2,5-diene-1,4-dione is CC1=C(C(F)(F)C(F)(F)C(F)(F)F)C(=O)C=CC1=O.
What is the InChIKey of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is LMMFEBDMYFLPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F7O2/c1-4-5(18)2-3-6(19)7(4)8(11,12)9(13,14)10(15,16)17/h2-3H,1H3.
What are the key properties of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methylcyclohexa-2,5-diene-1,4-dione?
2-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 290.13 g/mol, XLogP of 2.84, 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)-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 15194721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).