3,4,6-trifluoro-5-methoxy-3-methylcyclohexa-1,5-diene-1-carboxylic acid

C9H9F3O3 — CID 68524953

IUPAC3,4,6-trifluoro-5-methoxy-3-methylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCOC1=C(F)C(C(=O)O)=CC(C)(F)C1F
InChIInChI=1S/C9H9F3O3/c1-9(12)3-4(8(13)14)5(10)6(15-2)7(9)11/h3,7H,1-2H3,(H,13,14)
InChIKeyDJKACGZXTSJLRK-UHFFFAOYSA-N
MW222.16 g/mol
LogP1.90
Rot. Bonds2

About 3,4,6-trifluoro-5-methoxy-3-methylcyclohexa-1,5-diene-1-carboxylic acid

3,4,6-trifluoro-5-methoxy-3-methylcyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 68524953) has the molecular formula C9H9F3O3 and a molecular weight of 222.16 g/mol. Its IUPAC name is 3,4,6-trifluoro-5-methoxy-3-methylcyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name3,4,6-trifluoro-5-methoxy-3-methylcyclohexa-1,5-diene-1-carboxylic acid
PubChem CID68524953
Molecular FormulaC9H9F3O3
Molecular Weight222.16 g/mol
Exact Mass222.05
IUPAC Name3,4,6-trifluoro-5-methoxy-3-methylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCOC1=C(F)C(C(=O)O)=CC(C)(F)C1F
InChIInChI=1S/C9H9F3O3/c1-9(12)3-4(8(13)14)5(10)6(15-2)7(9)11/h3,7H,1-2H3,(H,13,14)
InChIKeyDJKACGZXTSJLRK-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

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Frequently Asked Questions

What is the IUPAC name of 3,4,6-trifluoro-5-methoxy-3-methylcyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 3,4,6-trifluoro-5-methoxy-3-methylcyclohexa-1,5-diene-1-carboxylic acid (CID 68524953) is 3,4,6-trifluoro-5-methoxy-3-methylcyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 3,4,6-trifluoro-5-methoxy-3-methylcyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 3,4,6-trifluoro-5-methoxy-3-methylcyclohexa-1,5-diene-1-carboxylic acid is COC1=C(F)C(C(=O)O)=CC(C)(F)C1F.
What is the InChIKey of 3,4,6-trifluoro-5-methoxy-3-methylcyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is DJKACGZXTSJLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O3/c1-9(12)3-4(8(13)14)5(10)6(15-2)7(9)11/h3,7H,1-2H3,(H,13,14).
What are the key properties of 3,4,6-trifluoro-5-methoxy-3-methylcyclohexa-1,5-diene-1-carboxylic acid?
3,4,6-trifluoro-5-methoxy-3-methylcyclohexa-1,5-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-5-methoxy-3-methylcyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 68524953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).