[3,5-bis(2,2,2-trifluoroethyl)phenyl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate

C23H13ClF10N2O4 — CID 150812769

About [3,5-bis(2,2,2-trifluoroethyl)phenyl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate

[3,5-bis(2,2,2-trifluoroethyl)phenyl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate (PubChem CID 150812769) has the molecular formula C23H13ClF10N2O4 and a molecular weight of 606.80 g/mol. Its IUPAC name is [3,5-bis(2,2,2-trifluoroethyl)phenyl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [3,5-bis(2,2,2-trifluoroethyl)phenyl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
• PubChem CID: 150812769
• Molecular Formula: C23H13ClF10N2O4
• Molecular Weight: 606.80 g/mol
• Exact Mass: 606.04
• IUPAC Name: [3,5-bis(2,2,2-trifluoroethyl)phenyl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
• SMILES: Cn1c(C(F)(F)F)cc(=O)n(-c2cc(C(=O)Oc3cc(CC(F)(F)F)cc(CC(F)(F)F)c3)c(Cl)cc2F)c1=O
• InChI: InChI=1S/C23H13ClF10N2O4/c1-35-17(23(32,33)34)7-18(37)36(20(35)39)16-5-13(14(24)6-15(16)25)19(38)40-12-3-10(8-21(26,27)28)2-11(4-12)9-22(29,30)31/h2-7H,8-9H2,1H3
• InChIKey: KIFVYRPHNZUPMI-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 70.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.80
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(2,2,2-trifluoroethyl)phenyl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?

The IUPAC name of [3,5-bis(2,2,2-trifluoroethyl)phenyl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate (CID 150812769) is [3,5-bis(2,2,2-trifluoroethyl)phenyl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate.

What is the SMILES notation for [3,5-bis(2,2,2-trifluoroethyl)phenyl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?

The canonical SMILES for [3,5-bis(2,2,2-trifluoroethyl)phenyl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate is Cn1c(C(F)(F)F)cc(=O)n(-c2cc(C(=O)Oc3cc(CC(F)(F)F)cc(CC(F)(F)F)c3)c(Cl)cc2F)c1=O.

What is the InChIKey of [3,5-bis(2,2,2-trifluoroethyl)phenyl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?

The InChIKey is KIFVYRPHNZUPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClF10N2O4/c1-35-17(23(32,33)34)7-18(37)36(20(35)39)16-5-13(14(24)6-15(16)25)19(38)40-12-3-10(8-21(26,27)28)2-11(4-12)9-22(29,30)31/h2-7H,8-9H2,1H3.

What are the key properties of [3,5-bis(2,2,2-trifluoroethyl)phenyl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?

[3,5-bis(2,2,2-trifluoroethyl)phenyl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate has a molecular weight of 606.80 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis(2,2,2-trifluoroethyl)phenyl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate is sourced from PubChem (CID 150812769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).