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

C13H6Cl2F4N2O3 — CID 11632417

IUPAC2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(C(=O)Cl)c(Cl)cc2F)c1=O
InChIInChI=1S/C13H6Cl2F4N2O3/c1-20-9(13(17,18)19)4-10(22)21(12(20)24)8-2-5(11(15)23)6(14)3-7(8)16/h2-4H,1H3
InChIKeySWFXTIDRGAQUNR-UHFFFAOYSA-N
MW385.10 g/mol
LogP2.73
Rot. Bonds2

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

2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride (PubChem CID 11632417) has the molecular formula C13H6Cl2F4N2O3 and a molecular weight of 385.10 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride
PubChem CID11632417
Molecular FormulaC13H6Cl2F4N2O3
Molecular Weight385.10 g/mol
Exact Mass383.97
IUPAC Name2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(C(=O)Cl)c(Cl)cc2F)c1=O
InChIInChI=1S/C13H6Cl2F4N2O3/c1-20-9(13(17,18)19)4-10(22)21(12(20)24)8-2-5(11(15)23)6(14)3-7(8)16/h2-4H,1H3
InChIKeySWFXTIDRGAQUNR-UHFFFAOYSA-N
XLogP2.73
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.10
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Saflufenacil
CID 11571392
N-[(4-chlorophenyl)-methylcarbamoyl]-2,6-difluoro-N-methylbenzamide
CID 14879194
3-[3-Methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride
CID 139227683
2-Fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride
CID 139227684
4-Fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride
CID 139227685
N-[[4-chloro-2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-2,6-difluorobenzamide
CID 14099407
Saflufenacil-N-desmethyl
CID 11329250
2-Chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
CID 11348599
2-Chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid
CID 12056789
2-chloro-N-(dimethylsulfamoyl)-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
CID 12056790
2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-(methylsulfamoyl)benzamide
CID 12098846
2-chloro-N-[ethyl(propyl)sulfamoyl]-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
CID 12098847

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride?
The IUPAC name of 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride (CID 11632417) is 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride.
What is the SMILES notation for 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride?
The canonical SMILES for 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride is Cn1c(C(F)(F)F)cc(=O)n(-c2cc(C(=O)Cl)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]benzoyl chloride?
The InChIKey is SWFXTIDRGAQUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2F4N2O3/c1-20-9(13(17,18)19)4-10(22)21(12(20)24)8-2-5(11(15)23)6(14)3-7(8)16/h2-4H,1H3.
What are the key properties of 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride?
2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride has a molecular weight of 385.10 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 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]benzoyl chloride is sourced from PubChem (CID 11632417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).