3,4,6-trifluoro-6-methoxy-3-methylcyclohexa-1,4-diene-1-carboxylic acid

C9H9F3O3 — CID 23284687

IUPAC3,4,6-trifluoro-6-methoxy-3-methylcyclohexa-1,4-diene-1-carboxylic acid
SMILESCOC1(F)C=C(F)C(C)(F)C=C1C(=O)O
InChIInChI=1S/C9H9F3O3/c1-8(11)3-5(7(13)14)9(12,15-2)4-6(8)10/h3-4H,1-2H3,(H,13,14)
InChIKeyRTVXKHHNMDJTSB-UHFFFAOYSA-N
MW222.16 g/mol
LogP1.90
Rot. Bonds2

About 3,4,6-trifluoro-6-methoxy-3-methylcyclohexa-1,4-diene-1-carboxylic acid

3,4,6-trifluoro-6-methoxy-3-methylcyclohexa-1,4-diene-1-carboxylic acid (PubChem CID 23284687) has the molecular formula C9H9F3O3 and a molecular weight of 222.16 g/mol. Its IUPAC name is 3,4,6-trifluoro-6-methoxy-3-methylcyclohexa-1,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name3,4,6-trifluoro-6-methoxy-3-methylcyclohexa-1,4-diene-1-carboxylic acid
PubChem CID23284687
Molecular FormulaC9H9F3O3
Molecular Weight222.16 g/mol
Exact Mass222.05
IUPAC Name3,4,6-trifluoro-6-methoxy-3-methylcyclohexa-1,4-diene-1-carboxylic acid
SMILESCOC1(F)C=C(F)C(C)(F)C=C1C(=O)O
InChIInChI=1S/C9H9F3O3/c1-8(11)3-5(7(13)14)9(12,15-2)4-6(8)10/h3-4H,1-2H3,(H,13,14)
InChIKeyRTVXKHHNMDJTSB-UHFFFAOYSA-N
XLogP1.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.16
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,4,6-trifluoro-6-methoxy-3-methylcyclohexa-1,4-diene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4,6-trifluoro-6-methoxy-3-methylcyclohexa-1,4-diene-1-carboxylic acid?
The IUPAC name of 3,4,6-trifluoro-6-methoxy-3-methylcyclohexa-1,4-diene-1-carboxylic acid (CID 23284687) is 3,4,6-trifluoro-6-methoxy-3-methylcyclohexa-1,4-diene-1-carboxylic acid.
What is the SMILES notation for 3,4,6-trifluoro-6-methoxy-3-methylcyclohexa-1,4-diene-1-carboxylic acid?
The canonical SMILES for 3,4,6-trifluoro-6-methoxy-3-methylcyclohexa-1,4-diene-1-carboxylic acid is COC1(F)C=C(F)C(C)(F)C=C1C(=O)O.
What is the InChIKey of 3,4,6-trifluoro-6-methoxy-3-methylcyclohexa-1,4-diene-1-carboxylic acid?
The InChIKey is RTVXKHHNMDJTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O3/c1-8(11)3-5(7(13)14)9(12,15-2)4-6(8)10/h3-4H,1-2H3,(H,13,14).
What are the key properties of 3,4,6-trifluoro-6-methoxy-3-methylcyclohexa-1,4-diene-1-carboxylic acid?
3,4,6-trifluoro-6-methoxy-3-methylcyclohexa-1,4-diene-1-carboxylic acid has a molecular weight of 222.16 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trifluoro-6-methoxy-3-methylcyclohexa-1,4-diene-1-carboxylic acid is sourced from PubChem (CID 23284687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).