2,3,5,6-tetrafluoro-6-(methoxymethyl)cyclohexa-2,4-diene-1-carboxylic acid

C9H8F4O3 — CID 70414903

IUPAC2,3,5,6-tetrafluoro-6-(methoxymethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCOCC1(F)C(F)=CC(F)=C(F)C1C(=O)O
InChIInChI=1S/C9H8F4O3/c1-16-3-9(13)5(11)2-4(10)7(12)6(9)8(14)15/h2,6H,3H2,1H3,(H,14,15)
InChIKeyZXINYQBJSMEDTR-UHFFFAOYSA-N
MW240.15 g/mol
LogP2.06
Rot. Bonds3

About 2,3,5,6-tetrafluoro-6-(methoxymethyl)cyclohexa-2,4-diene-1-carboxylic acid

2,3,5,6-tetrafluoro-6-(methoxymethyl)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 70414903) has the molecular formula C9H8F4O3 and a molecular weight of 240.15 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-6-(methoxymethyl)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-6-(methoxymethyl)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID70414903
Molecular FormulaC9H8F4O3
Molecular Weight240.15 g/mol
Exact Mass240.04
IUPAC Name2,3,5,6-tetrafluoro-6-(methoxymethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCOCC1(F)C(F)=CC(F)=C(F)C1C(=O)O
InChIInChI=1S/C9H8F4O3/c1-16-3-9(13)5(11)2-4(10)7(12)6(9)8(14)15/h2,6H,3H2,1H3,(H,14,15)
InChIKeyZXINYQBJSMEDTR-UHFFFAOYSA-N
XLogP2.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.15
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-6-(methoxymethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-6-(methoxymethyl)cyclohexa-2,4-diene-1-carboxylic acid (CID 70414903) is 2,3,5,6-tetrafluoro-6-(methoxymethyl)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-6-(methoxymethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-6-(methoxymethyl)cyclohexa-2,4-diene-1-carboxylic acid is COCC1(F)C(F)=CC(F)=C(F)C1C(=O)O.
What is the InChIKey of 2,3,5,6-tetrafluoro-6-(methoxymethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is ZXINYQBJSMEDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F4O3/c1-16-3-9(13)5(11)2-4(10)7(12)6(9)8(14)15/h2,6H,3H2,1H3,(H,14,15).
What are the key properties of 2,3,5,6-tetrafluoro-6-(methoxymethyl)cyclohexa-2,4-diene-1-carboxylic acid?
2,3,5,6-tetrafluoro-6-(methoxymethyl)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 240.15 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-6-(methoxymethyl)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 70414903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).