5-methoxy-2-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid

C11H11F3O5 — CID 63899578

IUPAC5-methoxy-2-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid
SMILESCOc1ccc(OCC(O)C(F)(F)F)c(C(=O)O)c1
InChIInChI=1S/C11H11F3O5/c1-18-6-2-3-8(7(4-6)10(16)17)19-5-9(15)11(12,13)14/h2-4,9,15H,5H2,1H3,(H,16,17)
InChIKeyVKVJYCNADRIJJK-UHFFFAOYSA-N
MW280.20 g/mol
LogP1.70
Rot. Bonds5

About 5-methoxy-2-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid

5-methoxy-2-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid (PubChem CID 63899578) has the molecular formula C11H11F3O5 and a molecular weight of 280.20 g/mol. Its IUPAC name is 5-methoxy-2-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid.

Molecular Properties

Compound Name5-methoxy-2-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid
PubChem CID63899578
Molecular FormulaC11H11F3O5
Molecular Weight280.20 g/mol
Exact Mass280.06
IUPAC Name5-methoxy-2-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid
SMILESCOc1ccc(OCC(O)C(F)(F)F)c(C(=O)O)c1
InChIInChI=1S/C11H11F3O5/c1-18-6-2-3-8(7(4-6)10(16)17)19-5-9(15)11(12,13)14/h2-4,9,15H,5H2,1H3,(H,16,17)
InChIKeyVKVJYCNADRIJJK-UHFFFAOYSA-N
XLogP1.70
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.20
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-methoxy-2-(3,3,3-trifluoro-2-hydroxypropoxy)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

4-fluoro-2-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid
CID 107014268
2-butoxy-5-methoxybenzoic acid
CID 43213162
2-(3-hydroxypropoxy)-5-methoxybenzoic acid
CID 60693366
5-methoxy-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)benzoic acid
CID 79624210
2-(3-cyclopentyl-2-hydroxypropoxy)-5-methoxybenzoic acid
CID 103156154
1-[5-methyl-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]ethanone
CID 63902310
2-methyl-3-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid
CID 82827437
5-methoxy-2-(2-methylidenebutoxy)benzoic acid
CID 66047074
2-[(2S)-2-hydroxybutoxy]-5-methoxybenzamide
CID 129393105
2-(2,3-dichloroprop-2-enoxy)-5-methoxybenzoic acid
CID 79167882
5-methoxy-2-(3-methylbut-3-enoxy)benzoic acid
CID 114471317
2-[(2R)-2-hydroxybutoxy]-5-methoxybenzamide
CID 129393106

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid?
The IUPAC name of 5-methoxy-2-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid (CID 63899578) is 5-methoxy-2-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid.
What is the SMILES notation for 5-methoxy-2-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid?
The canonical SMILES for 5-methoxy-2-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid is COc1ccc(OCC(O)C(F)(F)F)c(C(=O)O)c1.
What is the InChIKey of 5-methoxy-2-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid?
The InChIKey is VKVJYCNADRIJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O5/c1-18-6-2-3-8(7(4-6)10(16)17)19-5-9(15)11(12,13)14/h2-4,9,15H,5H2,1H3,(H,16,17).
What are the key properties of 5-methoxy-2-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid?
5-methoxy-2-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid has a molecular weight of 280.20 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid is sourced from PubChem (CID 63899578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).