methyl 2,3,6-trifluoro-4-hydroxy-5-methoxybenzoate

C9H7F3O4 — CID 174654457

IUPACmethyl 2,3,6-trifluoro-4-hydroxy-5-methoxybenzoate
SMILESCOC(=O)c1c(F)c(F)c(O)c(OC)c1F
InChIInChI=1S/C9H7F3O4/c1-15-8-5(11)3(9(14)16-2)4(10)6(12)7(8)13/h13H,1-2H3
InChIKeyKMFSZUOYSCGAMZ-UHFFFAOYSA-N
MW236.14 g/mol
LogP1.60
Rot. Bonds2

About methyl 2,3,6-trifluoro-4-hydroxy-5-methoxybenzoate

methyl 2,3,6-trifluoro-4-hydroxy-5-methoxybenzoate (PubChem CID 174654457) has the molecular formula C9H7F3O4 and a molecular weight of 236.14 g/mol. Its IUPAC name is methyl 2,3,6-trifluoro-4-hydroxy-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2,3,6-trifluoro-4-hydroxy-5-methoxybenzoate
PubChem CID174654457
Molecular FormulaC9H7F3O4
Molecular Weight236.14 g/mol
Exact Mass236.03
IUPAC Namemethyl 2,3,6-trifluoro-4-hydroxy-5-methoxybenzoate
SMILESCOC(=O)c1c(F)c(F)c(O)c(OC)c1F
InChIInChI=1S/C9H7F3O4/c1-15-8-5(11)3(9(14)16-2)4(10)6(12)7(8)13/h13H,1-2H3
InChIKeyKMFSZUOYSCGAMZ-UHFFFAOYSA-N
XLogP1.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.14
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze methyl 2,3,6-trifluoro-4-hydroxy-5-methoxybenzoate 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 methyl 2,3,6-trifluoro-4-hydroxy-5-methoxybenzoate?
The IUPAC name of methyl 2,3,6-trifluoro-4-hydroxy-5-methoxybenzoate (CID 174654457) is methyl 2,3,6-trifluoro-4-hydroxy-5-methoxybenzoate.
What is the SMILES notation for methyl 2,3,6-trifluoro-4-hydroxy-5-methoxybenzoate?
The canonical SMILES for methyl 2,3,6-trifluoro-4-hydroxy-5-methoxybenzoate is COC(=O)c1c(F)c(F)c(O)c(OC)c1F.
What is the InChIKey of methyl 2,3,6-trifluoro-4-hydroxy-5-methoxybenzoate?
The InChIKey is KMFSZUOYSCGAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O4/c1-15-8-5(11)3(9(14)16-2)4(10)6(12)7(8)13/h13H,1-2H3.
What are the key properties of methyl 2,3,6-trifluoro-4-hydroxy-5-methoxybenzoate?
methyl 2,3,6-trifluoro-4-hydroxy-5-methoxybenzoate has a molecular weight of 236.14 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,6-trifluoro-4-hydroxy-5-methoxybenzoate is sourced from PubChem (CID 174654457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).