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

C13H8ClF3N2O3 — CID 139227683

IUPAC3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cccc(C(=O)Cl)c2)c1=O
InChIInChI=1S/C13H8ClF3N2O3/c1-18-9(13(15,16)17)6-10(20)19(12(18)22)8-4-2-3-7(5-8)11(14)21/h2-6H,1H3
InChIKeyNWRSIZSWPAKDBU-UHFFFAOYSA-N
MW332.67 g/mol
LogP1.93
Rot. Bonds2

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

3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride (PubChem CID 139227683) has the molecular formula C13H8ClF3N2O3 and a molecular weight of 332.67 g/mol. Its IUPAC name is 3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride.

Molecular Properties

Compound Name3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride
PubChem CID139227683
Molecular FormulaC13H8ClF3N2O3
Molecular Weight332.67 g/mol
Exact Mass332.02
IUPAC Name3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cccc(C(=O)Cl)c2)c1=O
InChIInChI=1S/C13H8ClF3N2O3/c1-18-9(13(15,16)17)6-10(20)19(12(18)22)8-4-2-3-7(5-8)11(14)21/h2-6H,1H3
InChIKeyNWRSIZSWPAKDBU-UHFFFAOYSA-N
XLogP1.93
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.67
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride?
The IUPAC name of 3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride (CID 139227683) is 3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride.
What is the SMILES notation for 3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride?
The canonical SMILES for 3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride is Cn1c(C(F)(F)F)cc(=O)n(-c2cccc(C(=O)Cl)c2)c1=O.
What is the InChIKey of 3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride?
The InChIKey is NWRSIZSWPAKDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N2O3/c1-18-9(13(15,16)17)6-10(20)19(12(18)22)8-4-2-3-7(5-8)11(14)21/h2-6H,1H3.
What are the key properties of 3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride?
3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride has a molecular weight of 332.67 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride is sourced from PubChem (CID 139227683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).