[[5-(4-bromophenoxy)-2-fluorophenyl]-cyanomethyl] 3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate

C22H17Br3Cl2FNO3 — CID 88744875

About [[5-(4-bromophenoxy)-2-fluorophenyl]-cyanomethyl] 3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate

[[5-(4-bromophenoxy)-2-fluorophenyl]-cyanomethyl] 3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 88744875) has the molecular formula C22H17Br3Cl2FNO3 and a molecular weight of 673.00 g/mol. Its IUPAC name is [[5-(4-bromophenoxy)-2-fluorophenyl]-cyanomethyl] 3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: [[5-(4-bromophenoxy)-2-fluorophenyl]-cyanomethyl] 3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate
• PubChem CID: 88744875
• Molecular Formula: C22H17Br3Cl2FNO3
• Molecular Weight: 673.00 g/mol
• Exact Mass: 668.81
• IUPAC Name: [[5-(4-bromophenoxy)-2-fluorophenyl]-cyanomethyl] 3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate
• SMILES: CC1(C)C(C(=O)OC(C#N)c2cc(Oc3ccc(Br)cc3)ccc2F)C1C(Br)C(Cl)(Cl)Br
• InChI: InChI=1S/C22H17Br3Cl2FNO3/c1-21(2)17(19(24)22(25,26)27)18(21)20(30)32-16(10-29)14-9-13(7-8-15(14)28)31-12-5-3-11(23)4-6-12/h3-9,16-19H,1-2H3
• InChIKey: FAVGDGCKBXRZNE-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 59.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.00
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[5-(4-bromophenoxy)-2-fluorophenyl]-cyanomethyl] 3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate?

The IUPAC name of [[5-(4-bromophenoxy)-2-fluorophenyl]-cyanomethyl] 3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 88744875) is [[5-(4-bromophenoxy)-2-fluorophenyl]-cyanomethyl] 3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate.

What is the SMILES notation for [[5-(4-bromophenoxy)-2-fluorophenyl]-cyanomethyl] 3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate?

The canonical SMILES for [[5-(4-bromophenoxy)-2-fluorophenyl]-cyanomethyl] 3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)C(C(=O)OC(C#N)c2cc(Oc3ccc(Br)cc3)ccc2F)C1C(Br)C(Cl)(Cl)Br.

What is the InChIKey of [[5-(4-bromophenoxy)-2-fluorophenyl]-cyanomethyl] 3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate?

The InChIKey is FAVGDGCKBXRZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Br3Cl2FNO3/c1-21(2)17(19(24)22(25,26)27)18(21)20(30)32-16(10-29)14-9-13(7-8-15(14)28)31-12-5-3-11(23)4-6-12/h3-9,16-19H,1-2H3.

What are the key properties of [[5-(4-bromophenoxy)-2-fluorophenyl]-cyanomethyl] 3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate?

[[5-(4-bromophenoxy)-2-fluorophenyl]-cyanomethyl] 3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 673.00 g/mol, XLogP of 8.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(4-bromophenoxy)-2-fluorophenyl]-cyanomethyl] 3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 88744875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).