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

C13H7ClF4N2O3 — CID 139227685

IUPAC4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(C(=O)Cl)ccc2F)c1=O
InChIInChI=1S/C13H7ClF4N2O3/c1-19-9(13(16,17)18)5-10(21)20(12(19)23)8-4-6(11(14)22)2-3-7(8)15/h2-5H,1H3
InChIKeyGTZSBPYTIKQRBH-UHFFFAOYSA-N
MW350.66 g/mol
LogP2.07
Rot. Bonds2

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

4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride (PubChem CID 139227685) has the molecular formula C13H7ClF4N2O3 and a molecular weight of 350.66 g/mol. Its IUPAC name is 4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride.

Molecular Properties

Compound Name4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride
PubChem CID139227685
Molecular FormulaC13H7ClF4N2O3
Molecular Weight350.66 g/mol
Exact Mass350.01
IUPAC Name4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(C(=O)Cl)ccc2F)c1=O
InChIInChI=1S/C13H7ClF4N2O3/c1-19-9(13(16,17)18)5-10(21)20(12(19)23)8-4-6(11(14)22)2-3-7(8)15/h2-5H,1H3
InChIKeyGTZSBPYTIKQRBH-UHFFFAOYSA-N
XLogP2.07
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.66
LogP ≤ 52.07
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

N-[(4-chlorophenyl)-methylcarbamoyl]-2,6-difluoro-N-methylbenzamide
CID 14879194
2-[Methyl-(2,2,2-trifluoroacetyl)amino]benzoyl chloride
CID 13615357
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
2-chloro-5-(3,6-dihydro-3-methyl-2,6-dioxo-4-(trifluoromethyl)-1(2H)-pyrimidinyl)-4-fluoro-benzoyl Chloride
CID 11632417
2-chloro-4-fluoro-N-methoxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
CID 18740536
3-[3-(2-Chloroacetyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19009598
3-[4-Chloro-3-(3-methylbutanoyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19009599
2-Chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride
CID 19009604
3-[2-Fluoro-5-(2-fluoroacetyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19009605
3-[3-(2-chloroacetyl)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 19009607
3-(4-Chloro-3-propanoylphenyl)-1-methyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidine-2,4-dione
CID 19009608

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride?
The IUPAC name of 4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride (CID 139227685) is 4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride.
What is the SMILES notation for 4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride?
The canonical SMILES for 4-fluoro-3-[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)ccc2F)c1=O.
What is the InChIKey of 4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride?
The InChIKey is GTZSBPYTIKQRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF4N2O3/c1-19-9(13(16,17)18)5-10(21)20(12(19)23)8-4-6(11(14)22)2-3-7(8)15/h2-5H,1H3.
What are the key properties of 4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride?
4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride has a molecular weight of 350.66 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride is sourced from PubChem (CID 139227685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).