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

C7H3F3O2 — CID 102183809

IUPAC4-(trifluoromethyl)cyclohexa-3,5-diene-1,2-dione
SMILESO=C1C=CC(C(F)(F)F)=CC1=O
InChIInChI=1S/C7H3F3O2/c8-7(9,10)4-1-2-5(11)6(12)3-4/h1-3H
InChIKeySLVJFJMQJYCWFK-UHFFFAOYSA-N
MW176.09 g/mol
LogP1.18
Rot. Bonds

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

4-(trifluoromethyl)cyclohexa-3,5-diene-1,2-dione (PubChem CID 102183809) has the molecular formula C7H3F3O2 and a molecular weight of 176.09 g/mol. Its IUPAC name is 4-(trifluoromethyl)cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4-(trifluoromethyl)cyclohexa-3,5-diene-1,2-dione
PubChem CID102183809
Molecular FormulaC7H3F3O2
Molecular Weight176.09 g/mol
Exact Mass176.01
IUPAC Name4-(trifluoromethyl)cyclohexa-3,5-diene-1,2-dione
SMILESO=C1C=CC(C(F)(F)F)=CC1=O
InChIInChI=1S/C7H3F3O2/c8-7(9,10)4-1-2-5(11)6(12)3-4/h1-3H
InChIKeySLVJFJMQJYCWFK-UHFFFAOYSA-N
XLogP1.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.09
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)cyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4-(trifluoromethyl)cyclohexa-3,5-diene-1,2-dione (CID 102183809) is 4-(trifluoromethyl)cyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4-(trifluoromethyl)cyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4-(trifluoromethyl)cyclohexa-3,5-diene-1,2-dione is O=C1C=CC(C(F)(F)F)=CC1=O.
What is the InChIKey of 4-(trifluoromethyl)cyclohexa-3,5-diene-1,2-dione?
The InChIKey is SLVJFJMQJYCWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F3O2/c8-7(9,10)4-1-2-5(11)6(12)3-4/h1-3H.
What are the key properties of 4-(trifluoromethyl)cyclohexa-3,5-diene-1,2-dione?
4-(trifluoromethyl)cyclohexa-3,5-diene-1,2-dione has a molecular weight of 176.09 g/mol, XLogP of 1.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 102183809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).