2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid

C12H13F3O4 — CID 82828919

IUPAC2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
SMILESCc1c(OCCOCC(F)(F)F)cccc1C(=O)O
InChIInChI=1S/C12H13F3O4/c1-8-9(11(16)17)3-2-4-10(8)19-6-5-18-7-12(13,14)15/h2-4H,5-7H2,1H3,(H,16,17)
InChIKeyWLQFMYSGVGZWJP-UHFFFAOYSA-N
MW278.23 g/mol
LogP2.65
Rot. Bonds6

About 2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid

2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid (PubChem CID 82828919) has the molecular formula C12H13F3O4 and a molecular weight of 278.23 g/mol. Its IUPAC name is 2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
PubChem CID82828919
Molecular FormulaC12H13F3O4
Molecular Weight278.23 g/mol
Exact Mass278.08
IUPAC Name2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
SMILESCc1c(OCCOCC(F)(F)F)cccc1C(=O)O
InChIInChI=1S/C12H13F3O4/c1-8-9(11(16)17)3-2-4-10(8)19-6-5-18-7-12(13,14)15/h2-4H,5-7H2,1H3,(H,16,17)
InChIKeyWLQFMYSGVGZWJP-UHFFFAOYSA-N
XLogP2.65
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 82827120
3-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzoic acid
CID 82827126
3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 61492457
1,2-dimethyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 113226849
3-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 112612202
3-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 61490443
2-methyl-3-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid
CID 82827437
3-(2-cyclopropylethoxy)-2-methylbenzoic acid
CID 82827361
4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 61492538
3-hexoxy-2-methylbenzoic acid
CID 82826739
2-[2-[2-(2-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 2215647
methyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylbenzoate
CID 11109738

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid?
The IUPAC name of 2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid (CID 82828919) is 2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid.
What is the SMILES notation for 2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid?
The canonical SMILES for 2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid is Cc1c(OCCOCC(F)(F)F)cccc1C(=O)O.
What is the InChIKey of 2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid?
The InChIKey is WLQFMYSGVGZWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4/c1-8-9(11(16)17)3-2-4-10(8)19-6-5-18-7-12(13,14)15/h2-4H,5-7H2,1H3,(H,16,17).
What are the key properties of 2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid?
2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid has a molecular weight of 278.23 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid is sourced from PubChem (CID 82828919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).