2,6-bis(2,2,2-trifluoroethoxy)benzoic acid

C11H8F6O4 — CID 21493157

IUPAC2,6-bis(2,2,2-trifluoroethoxy)benzoic acid
SMILESO=C(O)c1c(OCC(F)(F)F)cccc1OCC(F)(F)F
InChIInChI=1S/C11H8F6O4/c12-10(13,14)4-20-6-2-1-3-7(8(6)9(18)19)21-5-11(15,16)17/h1-3H,4-5H2,(H,18,19)
InChIKeyXUJRSBBONVZIRL-UHFFFAOYSA-N
MW318.17 g/mol
LogP3.27
Rot. Bonds5

About 2,6-bis(2,2,2-trifluoroethoxy)benzoic acid

2,6-bis(2,2,2-trifluoroethoxy)benzoic acid (PubChem CID 21493157) has the molecular formula C11H8F6O4 and a molecular weight of 318.17 g/mol. Its IUPAC name is 2,6-bis(2,2,2-trifluoroethoxy)benzoic acid.

Molecular Properties

Compound Name2,6-bis(2,2,2-trifluoroethoxy)benzoic acid
PubChem CID21493157
Molecular FormulaC11H8F6O4
Molecular Weight318.17 g/mol
Exact Mass318.03
IUPAC Name2,6-bis(2,2,2-trifluoroethoxy)benzoic acid
SMILESO=C(O)c1c(OCC(F)(F)F)cccc1OCC(F)(F)F
InChIInChI=1S/C11H8F6O4/c12-10(13,14)4-20-6-2-1-3-7(8(6)9(18)19)21-5-11(15,16)17/h1-3H,4-5H2,(H,18,19)
InChIKeyXUJRSBBONVZIRL-UHFFFAOYSA-N
XLogP3.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-6-(2,2,2-trifluoroethoxy)benzoic acid
CID 154815056
2-(2,2,2-trifluoroethoxy)benzoic acid
CID 11528644
2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]-6-sulfanylbenzoic acid
CID 156556995
2-fluoro-6-(2-hydroxy-2-methylpropoxy)benzoic acid
CID 107014003
2,6-bis(2-hydroxyethoxy)benzoic acid
CID 54256937
methyl 2-propan-2-yloxy-6-(2,2,2-trifluoroethoxy)benzoate
CID 54424942
2-chloro-6-(2,2,2-trifluoroethoxy)benzenecarbothioamide
CID 62496555
2,6-bis(2-methylpropoxy)benzoic acid
CID 15219087
sodium 2-(2,2,2-trifluoroethoxy)benzoate
CID 23667245
2-(2,2,2-trifluoroethoxy)benzamide;hydrochloride
CID 160645363
4-bromo-3-(2,2,2-trifluoroethoxy)benzoic acid
CID 59581703
2-amino-6-[2-(trifluoromethoxy)ethoxy]benzoic acid
CID 107341705

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(2,2,2-trifluoroethoxy)benzoic acid?
The IUPAC name of 2,6-bis(2,2,2-trifluoroethoxy)benzoic acid (CID 21493157) is 2,6-bis(2,2,2-trifluoroethoxy)benzoic acid.
What is the SMILES notation for 2,6-bis(2,2,2-trifluoroethoxy)benzoic acid?
The canonical SMILES for 2,6-bis(2,2,2-trifluoroethoxy)benzoic acid is O=C(O)c1c(OCC(F)(F)F)cccc1OCC(F)(F)F.
What is the InChIKey of 2,6-bis(2,2,2-trifluoroethoxy)benzoic acid?
The InChIKey is XUJRSBBONVZIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F6O4/c12-10(13,14)4-20-6-2-1-3-7(8(6)9(18)19)21-5-11(15,16)17/h1-3H,4-5H2,(H,18,19).
What are the key properties of 2,6-bis(2,2,2-trifluoroethoxy)benzoic acid?
2,6-bis(2,2,2-trifluoroethoxy)benzoic acid has a molecular weight of 318.17 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(2,2,2-trifluoroethoxy)benzoic acid is sourced from PubChem (CID 21493157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).