2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride

C13H7Cl2F3N2O3 — CID 19009604

IUPAC2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc(Cl)c(C(=O)Cl)c2)c1=O
InChIInChI=1S/C13H7Cl2F3N2O3/c1-19-9(13(16,17)18)5-10(21)20(12(19)23)6-2-3-8(14)7(4-6)11(15)22/h2-5H,1H3
InChIKeyHWNPUTJBSFGVJU-UHFFFAOYSA-N
MW367.11 g/mol
LogP2.59
Rot. Bonds2

About 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride

2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride (PubChem CID 19009604) has the molecular formula C13H7Cl2F3N2O3 and a molecular weight of 367.11 g/mol. Its IUPAC name is 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride.

Molecular Properties

Compound Name2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride
PubChem CID19009604
Molecular FormulaC13H7Cl2F3N2O3
Molecular Weight367.11 g/mol
Exact Mass365.98
IUPAC Name2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc(Cl)c(C(=O)Cl)c2)c1=O
InChIInChI=1S/C13H7Cl2F3N2O3/c1-19-9(13(16,17)18)5-10(21)20(12(19)23)6-2-3-8(14)7(4-6)11(15)22/h2-5H,1H3
InChIKeyHWNPUTJBSFGVJU-UHFFFAOYSA-N
XLogP2.59
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.11
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride 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-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride?
The IUPAC name of 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride (CID 19009604) is 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride.
What is the SMILES notation for 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride?
The canonical SMILES for 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride is Cn1c(C(F)(F)F)cc(=O)n(-c2ccc(Cl)c(C(=O)Cl)c2)c1=O.
What is the InChIKey of 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride?
The InChIKey is HWNPUTJBSFGVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2F3N2O3/c1-19-9(13(16,17)18)5-10(21)20(12(19)23)6-2-3-8(14)7(4-6)11(15)22/h2-5H,1H3.
What are the key properties of 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride?
2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride has a molecular weight of 367.11 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride is sourced from PubChem (CID 19009604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).