trans-[cyano-[3-(2,4,6-trifluorophenoxy)phenyl]methyl] (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C22H16Br2F3NO3 — CID 89179630

About trans-[cyano-[3-(2,4,6-trifluorophenoxy)phenyl]methyl] (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate

trans-[cyano-[3-(2,4,6-trifluorophenoxy)phenyl]methyl] (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 89179630) has the molecular formula C22H16Br2F3NO3 and a molecular weight of 559.18 g/mol. Its IUPAC name is trans-[cyano-[3-(2,4,6-trifluorophenoxy)phenyl]methyl] (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-[cyano-[3-(2,4,6-trifluorophenoxy)phenyl]methyl] (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
• PubChem CID: 89179630
• Molecular Formula: C22H16Br2F3NO3
• Molecular Weight: 559.18 g/mol
• Exact Mass: 556.94
• IUPAC Name: trans-[cyano-[3-(2,4,6-trifluorophenoxy)phenyl]methyl] (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
• SMILES: CC1(C)[C@H](C(=O)OC(C#N)c2cccc(Oc3c(F)cc(F)cc3F)c2)[C@@H]1C=C(Br)Br
• InChI: InChI=1S/C22H16Br2F3NO3/c1-22(2)14(9-18(23)24)19(22)21(29)31-17(10-28)11-4-3-5-13(6-11)30-20-15(26)7-12(25)8-16(20)27/h3-9,14,17,19H,1-2H3/t14-,17?,19-/m0/s1
• InChIKey: GJCPMMVPBJFPGQ-OZIHFDBSSA-N
• XLogP: 6.91
• TPSA: 59.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.18
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of trans-[cyano-[3-(2,4,6-trifluorophenoxy)phenyl]methyl] (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?

The IUPAC name of trans-[cyano-[3-(2,4,6-trifluorophenoxy)phenyl]methyl] (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 89179630) is trans-[cyano-[3-(2,4,6-trifluorophenoxy)phenyl]methyl] (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

What is the SMILES notation for trans-[cyano-[3-(2,4,6-trifluorophenoxy)phenyl]methyl] (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?

The canonical SMILES for trans-[cyano-[3-(2,4,6-trifluorophenoxy)phenyl]methyl] (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)[C@H](C(=O)OC(C#N)c2cccc(Oc3c(F)cc(F)cc3F)c2)[C@@H]1C=C(Br)Br.

What is the InChIKey of trans-[cyano-[3-(2,4,6-trifluorophenoxy)phenyl]methyl] (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?

The InChIKey is GJCPMMVPBJFPGQ-OZIHFDBSSA-N. The full InChI is InChI=1S/C22H16Br2F3NO3/c1-22(2)14(9-18(23)24)19(22)21(29)31-17(10-28)11-4-3-5-13(6-11)30-20-15(26)7-12(25)8-16(20)27/h3-9,14,17,19H,1-2H3/t14-,17?,19-/m0/s1.

What are the key properties of trans-[cyano-[3-(2,4,6-trifluorophenoxy)phenyl]methyl] (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?

trans-[cyano-[3-(2,4,6-trifluorophenoxy)phenyl]methyl] (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 559.18 g/mol, XLogP of 6.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-[cyano-[3-(2,4,6-trifluorophenoxy)phenyl]methyl] (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 89179630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).