2-(2,2-difluoroethoxy)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C11H12F2O5 — CID 174859994

IUPAC2-(2,2-difluoroethoxy)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1OCC(F)F
InChIInChI=1S/C11H12F2O5/c1-11(10(16)17)4-2-3-6(9(14)15)8(11)18-5-7(12)13/h2-4,7-8H,5H2,1H3,(H,14,15)(H,16,17)
InChIKeyHKTRAVCEKAOGLY-UHFFFAOYSA-N
MW262.21 g/mol
LogP1.31
Rot. Bonds5

About 2-(2,2-difluoroethoxy)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

2-(2,2-difluoroethoxy)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 174859994) has the molecular formula C11H12F2O5 and a molecular weight of 262.21 g/mol. Its IUPAC name is 2-(2,2-difluoroethoxy)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-(2,2-difluoroethoxy)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID174859994
Molecular FormulaC11H12F2O5
Molecular Weight262.21 g/mol
Exact Mass262.07
IUPAC Name2-(2,2-difluoroethoxy)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1OCC(F)F
InChIInChI=1S/C11H12F2O5/c1-11(10(16)17)4-2-3-6(9(14)15)8(11)18-5-7(12)13/h2-4,7-8H,5H2,1H3,(H,14,15)(H,16,17)
InChIKeyHKTRAVCEKAOGLY-UHFFFAOYSA-N
XLogP1.31
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.21
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethoxy)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 2-(2,2-difluoroethoxy)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 174859994) is 2-(2,2-difluoroethoxy)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-(2,2-difluoroethoxy)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 2-(2,2-difluoroethoxy)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1(C(=O)O)C=CC=C(C(=O)O)C1OCC(F)F.
What is the InChIKey of 2-(2,2-difluoroethoxy)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is HKTRAVCEKAOGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O5/c1-11(10(16)17)4-2-3-6(9(14)15)8(11)18-5-7(12)13/h2-4,7-8H,5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-(2,2-difluoroethoxy)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
2-(2,2-difluoroethoxy)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 262.21 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethoxy)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 174859994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).