trans-[cyano-[6-(2,4,6-trifluorophenoxy)-2-pyridinyl]methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C22H15ClF6N2O3 — CID 89179591

About trans-[cyano-[6-(2,4,6-trifluorophenoxy)-2-pyridinyl]methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

trans-[cyano-[6-(2,4,6-trifluorophenoxy)-2-pyridinyl]methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 89179591) has the molecular formula C22H15ClF6N2O3 and a molecular weight of 504.81 g/mol. Its IUPAC name is trans-[cyano-[6-(2,4,6-trifluorophenoxy)-2-pyridinyl]methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-[cyano-[6-(2,4,6-trifluorophenoxy)-2-pyridinyl]methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
• PubChem CID: 89179591
• Molecular Formula: C22H15ClF6N2O3
• Molecular Weight: 504.81 g/mol
• Exact Mass: 504.07
• IUPAC Name: trans-[cyano-[6-(2,4,6-trifluorophenoxy)-2-pyridinyl]methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
• SMILES: CC1(C)[C@H](C(=O)OC(C#N)c2cccc(Oc3c(F)cc(F)cc3F)n2)[C@@H]1/C=C(\Cl)C(F)(F)F
• InChI: InChI=1S/C22H15ClF6N2O3/c1-21(2)11(8-16(23)22(27,28)29)18(21)20(32)33-15(9-30)14-4-3-5-17(31-14)34-19-12(25)6-10(24)7-13(19)26/h3-8,11,15,18H,1-2H3/b16-8-/t11-,15?,18-/m0/s1
• InChIKey: XWWBQTLGNULHDB-WQZRUORJSA-N
• XLogP: 6.36
• TPSA: 72.21 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.81
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-[cyano-[6-(2,4,6-trifluorophenoxy)-2-pyridinyl]methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?

The IUPAC name of trans-[cyano-[6-(2,4,6-trifluorophenoxy)-2-pyridinyl]methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 89179591) is trans-[cyano-[6-(2,4,6-trifluorophenoxy)-2-pyridinyl]methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

What is the SMILES notation for trans-[cyano-[6-(2,4,6-trifluorophenoxy)-2-pyridinyl]methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?

The canonical SMILES for trans-[cyano-[6-(2,4,6-trifluorophenoxy)-2-pyridinyl]methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)[C@H](C(=O)OC(C#N)c2cccc(Oc3c(F)cc(F)cc3F)n2)[C@@H]1/C=C(\Cl)C(F)(F)F.

What is the InChIKey of trans-[cyano-[6-(2,4,6-trifluorophenoxy)-2-pyridinyl]methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?

The InChIKey is XWWBQTLGNULHDB-WQZRUORJSA-N. The full InChI is InChI=1S/C22H15ClF6N2O3/c1-21(2)11(8-16(23)22(27,28)29)18(21)20(32)33-15(9-30)14-4-3-5-17(31-14)34-19-12(25)6-10(24)7-13(19)26/h3-8,11,15,18H,1-2H3/b16-8-/t11-,15?,18-/m0/s1.

What are the key properties of trans-[cyano-[6-(2,4,6-trifluorophenoxy)-2-pyridinyl]methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?

trans-[cyano-[6-(2,4,6-trifluorophenoxy)-2-pyridinyl]methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 504.81 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-[cyano-[6-(2,4,6-trifluorophenoxy)-2-pyridinyl]methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 89179591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).