3-(4-chloro-2-fluorobenzene-5-id-1-yl)-1-ethyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten

C13H8ClF4N2O2W- — CID 59957666

IUPAC3-(4-chloro-2-fluorobenzene-5-id-1-yl)-1-ethyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten
SMILESCCn1c(C(F)(F)F)cc(=O)n(-c2c[c-]c(Cl)cc2F)c1=O.[W]
InChIInChI=1S/C13H8ClF4N2O2.W/c1-2-19-10(13(16,17)18)6-11(21)20(12(19)22)9-4-3-7(14)5-8(9)15;/h4-6H,2H2,1H3;/q-1;
InChIKeyWIOIPGMNIXKCBF-UHFFFAOYSA-N
MW519.50 g/mol
LogP2.63
Rot. Bonds2

About 3-(4-chloro-2-fluorobenzene-5-id-1-yl)-1-ethyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten

3-(4-chloro-2-fluorobenzene-5-id-1-yl)-1-ethyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten (PubChem CID 59957666) has the molecular formula C13H8ClF4N2O2W- and a molecular weight of 519.50 g/mol. Its IUPAC name is 3-(4-chloro-2-fluorobenzene-5-id-1-yl)-1-ethyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten.

Molecular Properties

Compound Name3-(4-chloro-2-fluorobenzene-5-id-1-yl)-1-ethyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten
PubChem CID59957666
Molecular FormulaC13H8ClF4N2O2W-
Molecular Weight519.50 g/mol
Exact Mass518.97
IUPAC Name3-(4-chloro-2-fluorobenzene-5-id-1-yl)-1-ethyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten
SMILESCCn1c(C(F)(F)F)cc(=O)n(-c2c[c-]c(Cl)cc2F)c1=O.[W]
InChIInChI=1S/C13H8ClF4N2O2.W/c1-2-19-10(13(16,17)18)6-11(21)20(12(19)22)9-4-3-7(14)5-8(9)15;/h4-6H,2H2,1H3;/q-1;
InChIKeyWIOIPGMNIXKCBF-UHFFFAOYSA-N
XLogP2.63
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.50
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluorobenzene-5-id-1-yl)-1-ethyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten?
The IUPAC name of 3-(4-chloro-2-fluorobenzene-5-id-1-yl)-1-ethyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten (CID 59957666) is 3-(4-chloro-2-fluorobenzene-5-id-1-yl)-1-ethyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten.
What is the SMILES notation for 3-(4-chloro-2-fluorobenzene-5-id-1-yl)-1-ethyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten?
The canonical SMILES for 3-(4-chloro-2-fluorobenzene-5-id-1-yl)-1-ethyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten is CCn1c(C(F)(F)F)cc(=O)n(-c2c[c-]c(Cl)cc2F)c1=O.[W].
What is the InChIKey of 3-(4-chloro-2-fluorobenzene-5-id-1-yl)-1-ethyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten?
The InChIKey is WIOIPGMNIXKCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF4N2O2.W/c1-2-19-10(13(16,17)18)6-11(21)20(12(19)22)9-4-3-7(14)5-8(9)15;/h4-6H,2H2,1H3;/q-1;.
What are the key properties of 3-(4-chloro-2-fluorobenzene-5-id-1-yl)-1-ethyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten?
3-(4-chloro-2-fluorobenzene-5-id-1-yl)-1-ethyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten has a molecular weight of 519.50 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluorobenzene-5-id-1-yl)-1-ethyl-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten is sourced from PubChem (CID 59957666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).