2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid

C13H7ClF4N2O4 — CID 12056789

IUPAC2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(C(=O)O)c(Cl)cc2F)c1=O
InChIInChI=1S/C13H7ClF4N2O4/c1-19-9(13(16,17)18)4-10(21)20(12(19)24)8-2-5(11(22)23)6(14)3-7(8)15/h2-4H,1H3,(H,22,23)
InChIKeyWFDLOUDEDOLTLC-UHFFFAOYSA-N
MW366.65 g/mol
LogP2.05
Rot. Bonds2

About 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid

2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid (PubChem CID 12056789) has the molecular formula C13H7ClF4N2O4 and a molecular weight of 366.65 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid
PubChem CID12056789
Molecular FormulaC13H7ClF4N2O4
Molecular Weight366.65 g/mol
Exact Mass366.00
IUPAC Name2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(C(=O)O)c(Cl)cc2F)c1=O
InChIInChI=1S/C13H7ClF4N2O4/c1-19-9(13(16,17)18)4-10(21)20(12(19)24)8-2-5(11(22)23)6(14)3-7(8)15/h2-4H,1H3,(H,22,23)
InChIKeyWFDLOUDEDOLTLC-UHFFFAOYSA-N
XLogP2.05
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.65
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid?
The IUPAC name of 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid (CID 12056789) is 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid.
What is the SMILES notation for 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid?
The canonical SMILES for 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid is Cn1c(C(F)(F)F)cc(=O)n(-c2cc(C(=O)O)c(Cl)cc2F)c1=O.
What is the InChIKey of 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid?
The InChIKey is WFDLOUDEDOLTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF4N2O4/c1-19-9(13(16,17)18)4-10(21)20(12(19)24)8-2-5(11(22)23)6(14)3-7(8)15/h2-4H,1H3,(H,22,23).
What are the key properties of 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid?
2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid has a molecular weight of 366.65 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid is sourced from PubChem (CID 12056789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).