2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzoic acid

C12H10FN3O5 — CID 107016452

IUPAC2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzoic acid
SMILESCOc1nc(OC)nc(Oc2cccc(F)c2C(=O)O)n1
InChIInChI=1S/C12H10FN3O5/c1-19-10-14-11(20-2)16-12(15-10)21-7-5-3-4-6(13)8(7)9(17)18/h3-5H,1-2H3,(H,17,18)
InChIKeyXGKPOJDKBUSRCJ-UHFFFAOYSA-N
MW295.23 g/mol
LogP1.52
Rot. Bonds5

About 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzoic acid

2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzoic acid (PubChem CID 107016452) has the molecular formula C12H10FN3O5 and a molecular weight of 295.23 g/mol. Its IUPAC name is 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzoic acid
PubChem CID107016452
Molecular FormulaC12H10FN3O5
Molecular Weight295.23 g/mol
Exact Mass295.06
IUPAC Name2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzoic acid
SMILESCOc1nc(OC)nc(Oc2cccc(F)c2C(=O)O)n1
InChIInChI=1S/C12H10FN3O5/c1-19-10-14-11(20-2)16-12(15-10)21-7-5-3-4-6(13)8(7)9(17)18/h3-5H,1-2H3,(H,17,18)
InChIKeyXGKPOJDKBUSRCJ-UHFFFAOYSA-N
XLogP1.52
TPSA103.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.23
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzoic 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-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzoic acid?
The IUPAC name of 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzoic acid (CID 107016452) is 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzoic acid.
What is the SMILES notation for 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzoic acid?
The canonical SMILES for 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzoic acid is COc1nc(OC)nc(Oc2cccc(F)c2C(=O)O)n1.
What is the InChIKey of 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzoic acid?
The InChIKey is XGKPOJDKBUSRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O5/c1-19-10-14-11(20-2)16-12(15-10)21-7-5-3-4-6(13)8(7)9(17)18/h3-5H,1-2H3,(H,17,18).
What are the key properties of 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzoic acid?
2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzoic acid has a molecular weight of 295.23 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]-6-fluorobenzoic acid is sourced from PubChem (CID 107016452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).