6-ethoxy-2-(trifluoromethyl)pyrimidine-4-carboxylic acid

C8H7F3N2O3 — CID 83896939

IUPAC6-ethoxy-2-(trifluoromethyl)pyrimidine-4-carboxylic acid
SMILESCCOc1cc(C(=O)O)nc(C(F)(F)F)n1
InChIInChI=1S/C8H7F3N2O3/c1-2-16-5-3-4(6(14)15)12-7(13-5)8(9,10)11/h3H,2H2,1H3,(H,14,15)
InChIKeyLXIYWKLIPAPMND-UHFFFAOYSA-N
MW236.15 g/mol
LogP1.59
Rot. Bonds3

About 6-ethoxy-2-(trifluoromethyl)pyrimidine-4-carboxylic acid

6-ethoxy-2-(trifluoromethyl)pyrimidine-4-carboxylic acid (PubChem CID 83896939) has the molecular formula C8H7F3N2O3 and a molecular weight of 236.15 g/mol. Its IUPAC name is 6-ethoxy-2-(trifluoromethyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-ethoxy-2-(trifluoromethyl)pyrimidine-4-carboxylic acid
PubChem CID83896939
Molecular FormulaC8H7F3N2O3
Molecular Weight236.15 g/mol
Exact Mass236.04
IUPAC Name6-ethoxy-2-(trifluoromethyl)pyrimidine-4-carboxylic acid
SMILESCCOc1cc(C(=O)O)nc(C(F)(F)F)n1
InChIInChI=1S/C8H7F3N2O3/c1-2-16-5-3-4(6(14)15)12-7(13-5)8(9,10)11/h3H,2H2,1H3,(H,14,15)
InChIKeyLXIYWKLIPAPMND-UHFFFAOYSA-N
XLogP1.59
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.15
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-Dimethoxypyrimidine-4-carboxylic acid
CID 2736210
6-methoxypyrimidine-4-carboxylic Acid
CID 3300297
Methyl 2,6-dimethoxypyrimidine-4-carboxylate
CID 330001
(4,4-Difluoro-3-methylbut-3-enyl) 6-butoxy-2-methylpyrimidine-4-carboxylate
CID 23020219
6-[(4-Oxocyclohexyl)oxy]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid
CID 71257331
6-(1,4-Dioxaspiro[4.5]dec-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid
CID 71257503
6-Methoxy-2-(trifluoromethyl)-4-pyrimidinecarboxylic acid
CID 83822724
Methyl 2-chloro-6-(2,2,2-trifluoroethoxy)pyrimidine-4-carboxylate
CID 89115022
Methyl 2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidine-4-carboxylate
CID 153217797
Methyl 6-(difluoromethoxy)pyrimidine-4-carboxylate
CID 161698620
6-(2-Fluoroethoxy)pyrimidine-4-carboxylic acid
CID 166038660
Methyl 6-methoxy-2-(trifluoromethyl)pyrimidine-4-carboxylate
CID 171692259

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-2-(trifluoromethyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 6-ethoxy-2-(trifluoromethyl)pyrimidine-4-carboxylic acid (CID 83896939) is 6-ethoxy-2-(trifluoromethyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-ethoxy-2-(trifluoromethyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-ethoxy-2-(trifluoromethyl)pyrimidine-4-carboxylic acid is CCOc1cc(C(=O)O)nc(C(F)(F)F)n1.
What is the InChIKey of 6-ethoxy-2-(trifluoromethyl)pyrimidine-4-carboxylic acid?
The InChIKey is LXIYWKLIPAPMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O3/c1-2-16-5-3-4(6(14)15)12-7(13-5)8(9,10)11/h3H,2H2,1H3,(H,14,15).
What are the key properties of 6-ethoxy-2-(trifluoromethyl)pyrimidine-4-carboxylic acid?
6-ethoxy-2-(trifluoromethyl)pyrimidine-4-carboxylic acid has a molecular weight of 236.15 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2-(trifluoromethyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 83896939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).