cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-2,2-dimethyl-3-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]cyclopropane-1-carboxylate

C24H19F6NO3 — CID 12783454

About cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-2,2-dimethyl-3-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]cyclopropane-1-carboxylate

cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-2,2-dimethyl-3-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]cyclopropane-1-carboxylate (PubChem CID 12783454) has the molecular formula C24H19F6NO3 and a molecular weight of 483.41 g/mol. Its IUPAC name is cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-2,2-dimethyl-3-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-2,2-dimethyl-3-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]cyclopropane-1-carboxylate
• PubChem CID: 12783454
• Molecular Formula: C24H19F6NO3
• Molecular Weight: 483.41 g/mol
• Exact Mass: 483.13
• IUPAC Name: cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-2,2-dimethyl-3-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]cyclopropane-1-carboxylate
• SMILES: CC1(C)[C@H](C=C(C(F)(F)F)C(F)(F)F)[C@H]1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C24H19F6NO3/c1-22(2)17(12-19(23(25,26)27)24(28,29)30)20(22)21(32)34-18(13-31)14-7-6-10-16(11-14)33-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18?,20+/m1/s1
• InChIKey: SUYXLNWWUSNIGV-IKCNDWCXSA-N
• XLogP: 6.91
• TPSA: 59.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.41
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-2,2-dimethyl-3-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]cyclopropane-1-carboxylate?

The IUPAC name of cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-2,2-dimethyl-3-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]cyclopropane-1-carboxylate (CID 12783454) is cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-2,2-dimethyl-3-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]cyclopropane-1-carboxylate.

What is the SMILES notation for cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-2,2-dimethyl-3-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]cyclopropane-1-carboxylate?

The canonical SMILES for cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-2,2-dimethyl-3-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]cyclopropane-1-carboxylate is CC1(C)[C@H](C=C(C(F)(F)F)C(F)(F)F)[C@H]1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1.

What is the InChIKey of cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-2,2-dimethyl-3-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]cyclopropane-1-carboxylate?

The InChIKey is SUYXLNWWUSNIGV-IKCNDWCXSA-N. The full InChI is InChI=1S/C24H19F6NO3/c1-22(2)17(12-19(23(25,26)27)24(28,29)30)20(22)21(32)34-18(13-31)14-7-6-10-16(11-14)33-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18?,20+/m1/s1.

What are the key properties of cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-2,2-dimethyl-3-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]cyclopropane-1-carboxylate?

cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-2,2-dimethyl-3-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]cyclopropane-1-carboxylate has a molecular weight of 483.41 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 cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-2,2-dimethyl-3-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 12783454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).