2-(2,4,6-tribromophenoxy)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide

C20H12Br3F3N2O3 — CID 4030641

About 2-(2,4,6-tribromophenoxy)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide

2-(2,4,6-tribromophenoxy)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide (PubChem CID 4030641) has the molecular formula C20H12Br3F3N2O3 and a molecular weight of 625.03 g/mol. Its IUPAC name is 2-(2,4,6-tribromophenoxy)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(2,4,6-tribromophenoxy)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide
• PubChem CID: 4030641
• Molecular Formula: C20H12Br3F3N2O3
• Molecular Weight: 625.03 g/mol
• Exact Mass: 621.84
• IUPAC Name: 2-(2,4,6-tribromophenoxy)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide
• SMILES: O=C(COc1c(Br)cc(Br)cc1Br)NN=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1
• InChI: InChI=1S/C20H12Br3F3N2O3/c21-13-7-15(22)19(16(23)8-13)30-10-18(29)28-27-9-14-4-5-17(31-14)11-2-1-3-12(6-11)20(24,25)26/h1-9H,10H2,(H,28,29)
• InChIKey: VAXWVDISWDHKMI-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 63.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.03
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,6-tribromophenoxy)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide?

The IUPAC name of 2-(2,4,6-tribromophenoxy)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide (CID 4030641) is 2-(2,4,6-tribromophenoxy)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide.

What is the SMILES notation for 2-(2,4,6-tribromophenoxy)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide?

The canonical SMILES for 2-(2,4,6-tribromophenoxy)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide is O=C(COc1c(Br)cc(Br)cc1Br)NN=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1.

What is the InChIKey of 2-(2,4,6-tribromophenoxy)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide?

The InChIKey is VAXWVDISWDHKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Br3F3N2O3/c21-13-7-15(22)19(16(23)8-13)30-10-18(29)28-27-9-14-4-5-17(31-14)11-2-1-3-12(6-11)20(24,25)26/h1-9H,10H2,(H,28,29).

What are the key properties of 2-(2,4,6-tribromophenoxy)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide?

2-(2,4,6-tribromophenoxy)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide has a molecular weight of 625.03 g/mol, XLogP of 6.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4,6-tribromophenoxy)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide is sourced from PubChem (CID 4030641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).