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

C13H7ClF4N2O3 — CID 139227684

IUPAC2-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc(F)c(C(=O)Cl)c2)c1=O
InChIInChI=1S/C13H7ClF4N2O3/c1-19-9(13(16,17)18)5-10(21)20(12(19)23)6-2-3-8(15)7(4-6)11(14)22/h2-5H,1H3
InChIKeyREQRNUYKPLTHID-UHFFFAOYSA-N
MW350.66 g/mol
LogP2.07
Rot. Bonds2

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

2-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride (PubChem CID 139227684) has the molecular formula C13H7ClF4N2O3 and a molecular weight of 350.66 g/mol. Its IUPAC name is 2-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride.

Molecular Properties

Compound Name2-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride
PubChem CID139227684
Molecular FormulaC13H7ClF4N2O3
Molecular Weight350.66 g/mol
Exact Mass350.01
IUPAC Name2-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc(F)c(C(=O)Cl)c2)c1=O
InChIInChI=1S/C13H7ClF4N2O3/c1-19-9(13(16,17)18)5-10(21)20(12(19)23)6-2-3-8(15)7(4-6)11(14)22/h2-5H,1H3
InChIKeyREQRNUYKPLTHID-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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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride?
The IUPAC name of 2-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride (CID 139227684) is 2-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride.
What is the SMILES notation for 2-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride?
The canonical SMILES for 2-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride is Cn1c(C(F)(F)F)cc(=O)n(-c2ccc(F)c(C(=O)Cl)c2)c1=O.
What is the InChIKey of 2-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride?
The InChIKey is REQRNUYKPLTHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF4N2O3/c1-19-9(13(16,17)18)5-10(21)20(12(19)23)6-2-3-8(15)7(4-6)11(14)22/h2-5H,1H3.
What are the key properties of 2-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride?
2-fluoro-5-[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 2-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride is sourced from PubChem (CID 139227684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).