[[3,5-difluoro-2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]-fluoromethyl] acetate

C21H14Cl3F6NO2 — CID 87554983

About [[3,5-difluoro-2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]-fluoromethyl] acetate

[[3,5-difluoro-2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]-fluoromethyl] acetate (PubChem CID 87554983) has the molecular formula C21H14Cl3F6NO2 and a molecular weight of 532.70 g/mol. Its IUPAC name is [[3,5-difluoro-2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]-fluoromethyl] acetate.

Molecular Properties

• Compound Name: [[3,5-difluoro-2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]-fluoromethyl] acetate
• PubChem CID: 87554983
• Molecular Formula: C21H14Cl3F6NO2
• Molecular Weight: 532.70 g/mol
• Exact Mass: 531.00
• IUPAC Name: [[3,5-difluoro-2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]-fluoromethyl] acetate
• SMILES: CC(=O)OC(F)c1cc(F)c(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)c(F)c1C
• InChI: InChI=1S/C21H14Cl3F6NO2/c1-8-11(19(27)33-9(2)32)5-14(25)16(18(8)26)15-6-20(7-31-15,21(28,29)30)10-3-12(22)17(24)13(23)4-10/h3-5,19H,6-7H2,1-2H3
• InChIKey: UIGSGYOCEUIILK-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 38.66 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.70
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[3,5-difluoro-2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]-fluoromethyl] acetate?

The IUPAC name of [[3,5-difluoro-2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]-fluoromethyl] acetate (CID 87554983) is [[3,5-difluoro-2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]-fluoromethyl] acetate.

What is the SMILES notation for [[3,5-difluoro-2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]-fluoromethyl] acetate?

The canonical SMILES for [[3,5-difluoro-2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]-fluoromethyl] acetate is CC(=O)OC(F)c1cc(F)c(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)c(F)c1C.

What is the InChIKey of [[3,5-difluoro-2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]-fluoromethyl] acetate?

The InChIKey is UIGSGYOCEUIILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl3F6NO2/c1-8-11(19(27)33-9(2)32)5-14(25)16(18(8)26)15-6-20(7-31-15,21(28,29)30)10-3-12(22)17(24)13(23)4-10/h3-5,19H,6-7H2,1-2H3.

What are the key properties of [[3,5-difluoro-2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]-fluoromethyl] acetate?

[[3,5-difluoro-2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]-fluoromethyl] acetate has a molecular weight of 532.70 g/mol, XLogP of 7.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [[3,5-difluoro-2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]-fluoromethyl] acetate is sourced from PubChem (CID 87554983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).