2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(trifluoromethyl)benzoic acid

C14H11F3N2O5 — CID 14678389

IUPAC2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(trifluoromethyl)benzoic acid
SMILESCOc1cc(OC)nc(Oc2cccc(C(F)(F)F)c2C(=O)O)n1
InChIInChI=1S/C14H11F3N2O5/c1-22-9-6-10(23-2)19-13(18-9)24-8-5-3-4-7(14(15,16)17)11(8)12(20)21/h3-6H,1-2H3,(H,20,21)
InChIKeyVSIUPXXRSYEWPB-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.00
Rot. Bonds5

About 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(trifluoromethyl)benzoic acid

2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(trifluoromethyl)benzoic acid (PubChem CID 14678389) has the molecular formula C14H11F3N2O5 and a molecular weight of 344.25 g/mol. Its IUPAC name is 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(trifluoromethyl)benzoic acid
PubChem CID14678389
Molecular FormulaC14H11F3N2O5
Molecular Weight344.25 g/mol
Exact Mass344.06
IUPAC Name2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(trifluoromethyl)benzoic acid
SMILESCOc1cc(OC)nc(Oc2cccc(C(F)(F)F)c2C(=O)O)n1
InChIInChI=1S/C14H11F3N2O5/c1-22-9-6-10(23-2)19-13(18-9)24-8-5-3-4-7(14(15,16)17)11(8)12(20)21/h3-6H,1-2H3,(H,20,21)
InChIKeyVSIUPXXRSYEWPB-UHFFFAOYSA-N
XLogP3.00
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(trifluoromethyl)benzoic acid (CID 14678389) is 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(trifluoromethyl)benzoic acid is COc1cc(OC)nc(Oc2cccc(C(F)(F)F)c2C(=O)O)n1.
What is the InChIKey of 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(trifluoromethyl)benzoic acid?
The InChIKey is VSIUPXXRSYEWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O5/c1-22-9-6-10(23-2)19-13(18-9)24-8-5-3-4-7(14(15,16)17)11(8)12(20)21/h3-6H,1-2H3,(H,20,21).
What are the key properties of 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(trifluoromethyl)benzoic acid?
2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(trifluoromethyl)benzoic acid has a molecular weight of 344.25 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 14678389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).