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

C8H6F2O2 — CID 639184

IUPAC2,5-bis(fluoromethyl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(CF)C(=O)C=C1CF
InChIInChI=1S/C8H6F2O2/c9-3-5-1-7(11)6(4-10)2-8(5)12/h1-2H,3-4H2
InChIKeyGBVVYEWPUZNFEK-UHFFFAOYSA-N
MW172.13 g/mol
LogP0.93
Rot. Bonds2

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

2,5-bis(fluoromethyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 639184) has the molecular formula C8H6F2O2 and a molecular weight of 172.13 g/mol. Its IUPAC name is 2,5-bis(fluoromethyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis(fluoromethyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID639184
Molecular FormulaC8H6F2O2
Molecular Weight172.13 g/mol
Exact Mass172.03
IUPAC Name2,5-bis(fluoromethyl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(CF)C(=O)C=C1CF
InChIInChI=1S/C8H6F2O2/c9-3-5-1-7(11)6(4-10)2-8(5)12/h1-2H,3-4H2
InChIKeyGBVVYEWPUZNFEK-UHFFFAOYSA-N
XLogP0.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.13
LogP ≤ 50.93
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(fluoromethyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis(fluoromethyl)cyclohexa-2,5-diene-1,4-dione (CID 639184) is 2,5-bis(fluoromethyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis(fluoromethyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis(fluoromethyl)cyclohexa-2,5-diene-1,4-dione is O=C1C=C(CF)C(=O)C=C1CF.
What is the InChIKey of 2,5-bis(fluoromethyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is GBVVYEWPUZNFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2O2/c9-3-5-1-7(11)6(4-10)2-8(5)12/h1-2H,3-4H2.
What are the key properties of 2,5-bis(fluoromethyl)cyclohexa-2,5-diene-1,4-dione?
2,5-bis(fluoromethyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 172.13 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(fluoromethyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 639184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).