ethyl 2-chloro-5-[2-chloro-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorobenzoate

C14H8Cl2F4N2O3 — CID 21270749

IUPACethyl 2-chloro-5-[2-chloro-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorobenzoate
SMILESCCOC(=O)c1cc(-n2c(Cl)nc(C(F)(F)F)cc2=O)c(F)cc1Cl
InChIInChI=1S/C14H8Cl2F4N2O3/c1-2-25-12(24)6-3-9(8(17)4-7(6)15)22-11(23)5-10(14(18,19)20)21-13(22)16/h3-5H,2H2,1H3
InChIKeyLWZWPZLOHBORMN-UHFFFAOYSA-N
MW399.13 g/mol
LogP3.87
Rot. Bonds3

About ethyl 2-chloro-5-[2-chloro-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorobenzoate

ethyl 2-chloro-5-[2-chloro-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorobenzoate (PubChem CID 21270749) has the molecular formula C14H8Cl2F4N2O3 and a molecular weight of 399.13 g/mol. Its IUPAC name is ethyl 2-chloro-5-[2-chloro-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorobenzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[2-chloro-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorobenzoate
PubChem CID21270749
Molecular FormulaC14H8Cl2F4N2O3
Molecular Weight399.13 g/mol
Exact Mass397.98
IUPAC Nameethyl 2-chloro-5-[2-chloro-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorobenzoate
SMILESCCOC(=O)c1cc(-n2c(Cl)nc(C(F)(F)F)cc2=O)c(F)cc1Cl
InChIInChI=1S/C14H8Cl2F4N2O3/c1-2-25-12(24)6-3-9(8(17)4-7(6)15)22-11(23)5-10(14(18,19)20)21-13(22)16/h3-5H,2H2,1H3
InChIKeyLWZWPZLOHBORMN-UHFFFAOYSA-N
XLogP3.87
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.13
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 12993856
propan-2-yl 2-chloro-5-[2-chloro-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-4-fluorobenzoate
CID 21270698
ethyl 2-chloro-5-(1,3-dioxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)-4-fluorobenzoate
CID 13372501
ethyl 2-chloro-5-(1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-2-yl)-4-fluorobenzoate
CID 13372494
propan-2-yl 2-chloro-5-[2-ethyl-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-1-yl]-4-fluorobenzoate
CID 21270796
[2-chloro-5-[2-ethoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenyl] hydrogen carbonate
CID 70409742
3-(4-chloro-2-fluoro-5-hydroxyphenyl)-2-propoxy-6-(trifluoromethyl)pyrimidin-4-one
CID 21270716
2-chloro-4-fluoro-5-[2-methoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 167464716
propan-2-yl 2-chloro-4-fluoro-5-[6-oxo-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yloxypyrimidin-1-yl]benzoate
CID 21270779
propan-2-yl 2-chloro-5-[2-chloro-5-fluoro-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorobenzoate
CID 21270725
ethyl 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate
CID 145266926
benzyl 2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorobenzoate
CID 23042374

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[2-chloro-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorobenzoate?
The IUPAC name of ethyl 2-chloro-5-[2-chloro-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorobenzoate (CID 21270749) is ethyl 2-chloro-5-[2-chloro-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorobenzoate.
What is the SMILES notation for ethyl 2-chloro-5-[2-chloro-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorobenzoate?
The canonical SMILES for ethyl 2-chloro-5-[2-chloro-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorobenzoate is CCOC(=O)c1cc(-n2c(Cl)nc(C(F)(F)F)cc2=O)c(F)cc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[2-chloro-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorobenzoate?
The InChIKey is LWZWPZLOHBORMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2F4N2O3/c1-2-25-12(24)6-3-9(8(17)4-7(6)15)22-11(23)5-10(14(18,19)20)21-13(22)16/h3-5H,2H2,1H3.
What are the key properties of ethyl 2-chloro-5-[2-chloro-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorobenzoate?
ethyl 2-chloro-5-[2-chloro-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorobenzoate has a molecular weight of 399.13 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[2-chloro-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorobenzoate is sourced from PubChem (CID 21270749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).