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

C12H4ClF6N2O2W- — CID 59957665

IUPAC3-(4-chloro-2-fluorobenzene-5-id-1-yl)-1-(difluoromethyl)-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten
SMILESO=c1cc(C(F)(F)F)n(C(F)F)c(=O)n1-c1c[c-]c(Cl)cc1F.[W]
InChIInChI=1S/C12H4ClF6N2O2.W/c13-5-1-2-7(6(14)3-5)20-9(22)4-8(12(17,18)19)21(10(15)16)11(20)23;/h2-4,10H;/q-1;
InChIKeyVVUWNOKJRTYPGT-UHFFFAOYSA-N
MW541.46 g/mol
LogP3.00
Rot. Bonds2

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

3-(4-chloro-2-fluorobenzene-5-id-1-yl)-1-(difluoromethyl)-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten (PubChem CID 59957665) has the molecular formula C12H4ClF6N2O2W- and a molecular weight of 541.46 g/mol. Its IUPAC name is 3-(4-chloro-2-fluorobenzene-5-id-1-yl)-1-(difluoromethyl)-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten.

Molecular Properties

Compound Name3-(4-chloro-2-fluorobenzene-5-id-1-yl)-1-(difluoromethyl)-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten
PubChem CID59957665
Molecular FormulaC12H4ClF6N2O2W-
Molecular Weight541.46 g/mol
Exact Mass540.94
IUPAC Name3-(4-chloro-2-fluorobenzene-5-id-1-yl)-1-(difluoromethyl)-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten
SMILESO=c1cc(C(F)(F)F)n(C(F)F)c(=O)n1-c1c[c-]c(Cl)cc1F.[W]
InChIInChI=1S/C12H4ClF6N2O2.W/c13-5-1-2-7(6(14)3-5)20-9(22)4-8(12(17,18)19)21(10(15)16)11(20)23;/h2-4,10H;/q-1;
InChIKeyVVUWNOKJRTYPGT-UHFFFAOYSA-N
XLogP3.00
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.46
LogP ≤ 53.00
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-(difluoromethyl)-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten?
The IUPAC name of 3-(4-chloro-2-fluorobenzene-5-id-1-yl)-1-(difluoromethyl)-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten (CID 59957665) is 3-(4-chloro-2-fluorobenzene-5-id-1-yl)-1-(difluoromethyl)-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten.
What is the SMILES notation for 3-(4-chloro-2-fluorobenzene-5-id-1-yl)-1-(difluoromethyl)-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten?
The canonical SMILES for 3-(4-chloro-2-fluorobenzene-5-id-1-yl)-1-(difluoromethyl)-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten is O=c1cc(C(F)(F)F)n(C(F)F)c(=O)n1-c1c[c-]c(Cl)cc1F.[W].
What is the InChIKey of 3-(4-chloro-2-fluorobenzene-5-id-1-yl)-1-(difluoromethyl)-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten?
The InChIKey is VVUWNOKJRTYPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4ClF6N2O2.W/c13-5-1-2-7(6(14)3-5)20-9(22)4-8(12(17,18)19)21(10(15)16)11(20)23;/h2-4,10H;/q-1;.
What are the key properties of 3-(4-chloro-2-fluorobenzene-5-id-1-yl)-1-(difluoromethyl)-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten?
3-(4-chloro-2-fluorobenzene-5-id-1-yl)-1-(difluoromethyl)-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten has a molecular weight of 541.46 g/mol, XLogP of 3.00, 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-(difluoromethyl)-6-(trifluoromethyl)pyrimidine-2,4-dione;tungsten is sourced from PubChem (CID 59957665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).