2-(3,4-dimethoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid

C11H11F3O5 — CID 3459158

IUPAC2-(3,4-dimethoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid
SMILESCOc1ccc(C(O)(C(=O)O)C(F)(F)F)cc1OC
InChIInChI=1S/C11H11F3O5/c1-18-7-4-3-6(5-8(7)19-2)10(17,9(15)16)11(12,13)14/h3-5,17H,1-2H3,(H,15,16)
InChIKeyKUWBRUFKKOOGQF-UHFFFAOYSA-N
MW280.20 g/mol
LogP1.54
Rot. Bonds4

About 2-(3,4-dimethoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid

2-(3,4-dimethoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid (PubChem CID 3459158) has the molecular formula C11H11F3O5 and a molecular weight of 280.20 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid
PubChem CID3459158
Molecular FormulaC11H11F3O5
Molecular Weight280.20 g/mol
Exact Mass280.06
IUPAC Name2-(3,4-dimethoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid
SMILESCOc1ccc(C(O)(C(=O)O)C(F)(F)F)cc1OC
InChIInChI=1S/C11H11F3O5/c1-18-7-4-3-6(5-8(7)19-2)10(17,9(15)16)11(12,13)14/h3-5,17H,1-2H3,(H,15,16)
InChIKeyKUWBRUFKKOOGQF-UHFFFAOYSA-N
XLogP1.54
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.20
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(3,4-dimethoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid (CID 3459158) is 2-(3,4-dimethoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid is COc1ccc(C(O)(C(=O)O)C(F)(F)F)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid?
The InChIKey is KUWBRUFKKOOGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O5/c1-18-7-4-3-6(5-8(7)19-2)10(17,9(15)16)11(12,13)14/h3-5,17H,1-2H3,(H,15,16).
What are the key properties of 2-(3,4-dimethoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid?
2-(3,4-dimethoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid has a molecular weight of 280.20 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid is sourced from PubChem (CID 3459158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).