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

C14H2F18O2 — CID 102087478

IUPAC2,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)C=C1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H2F18O2/c15-7(16,9(19,20)11(23,24)13(27,28)29)3-1-5(33)4(2-6(3)34)8(17,18)10(21,22)12(25,26)14(30,31)32/h1-2H
InChIKeyQXNGOMTXXFSJJZ-UHFFFAOYSA-N
MW544.13 g/mol
LogP5.93
Rot. Bonds6

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

2,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 102087478) has the molecular formula C14H2F18O2 and a molecular weight of 544.13 g/mol. Its IUPAC name is 2,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID102087478
Molecular FormulaC14H2F18O2
Molecular Weight544.13 g/mol
Exact Mass543.98
IUPAC Name2,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)C=C1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H2F18O2/c15-7(16,9(19,20)11(23,24)13(27,28)29)3-1-5(33)4(2-6(3)34)8(17,18)10(21,22)12(25,26)14(30,31)32/h1-2H
InChIKeyQXNGOMTXXFSJJZ-UHFFFAOYSA-N
XLogP5.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.13
LogP ≤ 55.93
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 2,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexa-2,5-diene-1,4-dione (CID 102087478) is 2,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexa-2,5-diene-1,4-dione is O=C1C=C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)C=C1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is QXNGOMTXXFSJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H2F18O2/c15-7(16,9(19,20)11(23,24)13(27,28)29)3-1-5(33)4(2-6(3)34)8(17,18)10(21,22)12(25,26)14(30,31)32/h1-2H.
What are the key properties of 2,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexa-2,5-diene-1,4-dione?
2,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 544.13 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 102087478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).