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

C12H13F3O4 — CID 61492457

IUPAC3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
SMILESCc1cccc(C(=O)O)c1OCCOCC(F)(F)F
InChIInChI=1S/C12H13F3O4/c1-8-3-2-4-9(11(16)17)10(8)19-6-5-18-7-12(13,14)15/h2-4H,5-7H2,1H3,(H,16,17)
InChIKeyWHJCFOBUGNLDCU-UHFFFAOYSA-N
MW278.23 g/mol
LogP2.65
Rot. Bonds6

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

3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid (PubChem CID 61492457) has the molecular formula C12H13F3O4 and a molecular weight of 278.23 g/mol. Its IUPAC name is 3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
PubChem CID61492457
Molecular FormulaC12H13F3O4
Molecular Weight278.23 g/mol
Exact Mass278.08
IUPAC Name3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
SMILESCc1cccc(C(=O)O)c1OCCOCC(F)(F)F
InChIInChI=1S/C12H13F3O4/c1-8-3-2-4-9(11(16)17)10(8)19-6-5-18-7-12(13,14)15/h2-4H,5-7H2,1H3,(H,16,17)
InChIKeyWHJCFOBUGNLDCU-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 82828919
2-[3-(dimethylamino)-3-oxopropoxy]-3-methylbenzoic acid
CID 54879270
2-methyl-3-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 82827120
2-(2-carboxy-2-methylpropoxy)-3-methylbenzoic acid
CID 112611861
2-heptoxy-3-methylbenzoic acid
CID 54560597
2-(3-methoxy-3-methylbutoxy)-3-methylbenzoic acid
CID 103032563
4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 61492538
1,2-dimethyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 113226849
1-(chloromethyl)-3-methyl-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 112613319
3-bromo-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 61391092

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid?
The IUPAC name of 3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid (CID 61492457) is 3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid.
What is the SMILES notation for 3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid?
The canonical SMILES for 3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid is Cc1cccc(C(=O)O)c1OCCOCC(F)(F)F.
What is the InChIKey of 3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid?
The InChIKey is WHJCFOBUGNLDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4/c1-8-3-2-4-9(11(16)17)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 3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid?
3-methyl-2-[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 3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid is sourced from PubChem (CID 61492457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).