trans-[cyano-(6-phenoxy-2-pyridinyl)methyl] (1S,3S)-3-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C22H18BrF3N2O3 — CID 88654560

About trans-[cyano-(6-phenoxy-2-pyridinyl)methyl] (1S,3S)-3-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

trans-[cyano-(6-phenoxy-2-pyridinyl)methyl] (1S,3S)-3-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 88654560) has the molecular formula C22H18BrF3N2O3 and a molecular weight of 495.30 g/mol. Its IUPAC name is trans-[cyano-(6-phenoxy-2-pyridinyl)methyl] (1S,3S)-3-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-[cyano-(6-phenoxy-2-pyridinyl)methyl] (1S,3S)-3-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
• PubChem CID: 88654560
• Molecular Formula: C22H18BrF3N2O3
• Molecular Weight: 495.30 g/mol
• Exact Mass: 494.05
• IUPAC Name: trans-[cyano-(6-phenoxy-2-pyridinyl)methyl] (1S,3S)-3-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
• SMILES: CC1(C)[C@H](/C=C(\Br)C(F)(F)F)[C@@H]1C(=O)OC(C#N)c1cccc(Oc2ccccc2)n1
• InChI: InChI=1S/C22H18BrF3N2O3/c1-21(2)14(11-17(23)22(24,25)26)19(21)20(29)31-16(12-27)15-9-6-10-18(28-15)30-13-7-4-3-5-8-13/h3-11,14,16,19H,1-2H3/b17-11-/t14-,16?,19-/m1/s1
• InChIKey: UYJHMLDIOUTQNU-UYHYDUOJSA-N
• XLogP: 6.10
• TPSA: 72.21 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.30
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-[cyano-(6-phenoxy-2-pyridinyl)methyl] (1S,3S)-3-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?

The IUPAC name of trans-[cyano-(6-phenoxy-2-pyridinyl)methyl] (1S,3S)-3-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 88654560) is trans-[cyano-(6-phenoxy-2-pyridinyl)methyl] (1S,3S)-3-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

What is the SMILES notation for trans-[cyano-(6-phenoxy-2-pyridinyl)methyl] (1S,3S)-3-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?

The canonical SMILES for trans-[cyano-(6-phenoxy-2-pyridinyl)methyl] (1S,3S)-3-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)[C@H](/C=C(\Br)C(F)(F)F)[C@@H]1C(=O)OC(C#N)c1cccc(Oc2ccccc2)n1.

What is the InChIKey of trans-[cyano-(6-phenoxy-2-pyridinyl)methyl] (1S,3S)-3-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?

The InChIKey is UYJHMLDIOUTQNU-UYHYDUOJSA-N. The full InChI is InChI=1S/C22H18BrF3N2O3/c1-21(2)14(11-17(23)22(24,25)26)19(21)20(29)31-16(12-27)15-9-6-10-18(28-15)30-13-7-4-3-5-8-13/h3-11,14,16,19H,1-2H3/b17-11-/t14-,16?,19-/m1/s1.

What are the key properties of trans-[cyano-(6-phenoxy-2-pyridinyl)methyl] (1S,3S)-3-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?

trans-[cyano-(6-phenoxy-2-pyridinyl)methyl] (1S,3S)-3-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 495.30 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-[cyano-(6-phenoxy-2-pyridinyl)methyl] (1S,3S)-3-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 88654560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).