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

C8H2F6O2 — CID 10681713

IUPAC2,5-bis(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(C(F)(F)F)C(=O)C=C1C(F)(F)F
InChIInChI=1S/C8H2F6O2/c9-7(10,11)3-1-5(15)4(2-6(3)16)8(12,13)14/h1-2H
InChIKeyVHJUTWTZOBGQHZ-UHFFFAOYSA-N
MW244.09 g/mol
LogP2.12
Rot. Bonds

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

2,5-bis(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 10681713) has the molecular formula C8H2F6O2 and a molecular weight of 244.09 g/mol. Its IUPAC name is 2,5-bis(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID10681713
Molecular FormulaC8H2F6O2
Molecular Weight244.09 g/mol
Exact Mass244.00
IUPAC Name2,5-bis(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(C(F)(F)F)C(=O)C=C1C(F)(F)F
InChIInChI=1S/C8H2F6O2/c9-7(10,11)3-1-5(15)4(2-6(3)16)8(12,13)14/h1-2H
InChIKeyVHJUTWTZOBGQHZ-UHFFFAOYSA-N
XLogP2.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.09
LogP ≤ 52.12
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(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione (CID 10681713) is 2,5-bis(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione is O=C1C=C(C(F)(F)F)C(=O)C=C1C(F)(F)F.
What is the InChIKey of 2,5-bis(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is VHJUTWTZOBGQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F6O2/c9-7(10,11)3-1-5(15)4(2-6(3)16)8(12,13)14/h1-2H.
What are the key properties of 2,5-bis(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione?
2,5-bis(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 244.09 g/mol, XLogP of 2.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10681713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).