6-(2,2,2-trifluoroethylidene)cyclohexa-2,4-diene-1,2-dicarboxylic acid

C10H7F3O4 — CID 150618521

IUPAC6-(2,2,2-trifluoroethylidene)cyclohexa-2,4-diene-1,2-dicarboxylic acid
SMILESO=C(O)C1=CC=CC(=CC(F)(F)F)C1C(=O)O
InChIInChI=1S/C10H7F3O4/c11-10(12,13)4-5-2-1-3-6(8(14)15)7(5)9(16)17/h1-4,7H,(H,14,15)(H,16,17)
InChIKeyIVJZZAGXOXBYSB-UHFFFAOYSA-N
MW248.16 g/mol
LogP1.76
Rot. Bonds2

About 6-(2,2,2-trifluoroethylidene)cyclohexa-2,4-diene-1,2-dicarboxylic acid

6-(2,2,2-trifluoroethylidene)cyclohexa-2,4-diene-1,2-dicarboxylic acid (PubChem CID 150618521) has the molecular formula C10H7F3O4 and a molecular weight of 248.16 g/mol. Its IUPAC name is 6-(2,2,2-trifluoroethylidene)cyclohexa-2,4-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name6-(2,2,2-trifluoroethylidene)cyclohexa-2,4-diene-1,2-dicarboxylic acid
PubChem CID150618521
Molecular FormulaC10H7F3O4
Molecular Weight248.16 g/mol
Exact Mass248.03
IUPAC Name6-(2,2,2-trifluoroethylidene)cyclohexa-2,4-diene-1,2-dicarboxylic acid
SMILESO=C(O)C1=CC=CC(=CC(F)(F)F)C1C(=O)O
InChIInChI=1S/C10H7F3O4/c11-10(12,13)4-5-2-1-3-6(8(14)15)7(5)9(16)17/h1-4,7H,(H,14,15)(H,16,17)
InChIKeyIVJZZAGXOXBYSB-UHFFFAOYSA-N
XLogP1.76
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2,2-trifluoroethylidene)cyclohexa-2,4-diene-1,2-dicarboxylic acid?
The IUPAC name of 6-(2,2,2-trifluoroethylidene)cyclohexa-2,4-diene-1,2-dicarboxylic acid (CID 150618521) is 6-(2,2,2-trifluoroethylidene)cyclohexa-2,4-diene-1,2-dicarboxylic acid.
What is the SMILES notation for 6-(2,2,2-trifluoroethylidene)cyclohexa-2,4-diene-1,2-dicarboxylic acid?
The canonical SMILES for 6-(2,2,2-trifluoroethylidene)cyclohexa-2,4-diene-1,2-dicarboxylic acid is O=C(O)C1=CC=CC(=CC(F)(F)F)C1C(=O)O.
What is the InChIKey of 6-(2,2,2-trifluoroethylidene)cyclohexa-2,4-diene-1,2-dicarboxylic acid?
The InChIKey is IVJZZAGXOXBYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O4/c11-10(12,13)4-5-2-1-3-6(8(14)15)7(5)9(16)17/h1-4,7H,(H,14,15)(H,16,17).
What are the key properties of 6-(2,2,2-trifluoroethylidene)cyclohexa-2,4-diene-1,2-dicarboxylic acid?
6-(2,2,2-trifluoroethylidene)cyclohexa-2,4-diene-1,2-dicarboxylic acid has a molecular weight of 248.16 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2,2-trifluoroethylidene)cyclohexa-2,4-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 150618521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).