[difluoro-(2,3,4-trifluorophenyl)methyl] 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

C16H11ClF8O2 — CID 54383308

About [difluoro-(2,3,4-trifluorophenyl)methyl] 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

[difluoro-(2,3,4-trifluorophenyl)methyl] 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 54383308) has the molecular formula C16H11ClF8O2 and a molecular weight of 422.70 g/mol. Its IUPAC name is [difluoro-(2,3,4-trifluorophenyl)methyl] 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: [difluoro-(2,3,4-trifluorophenyl)methyl] 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
• PubChem CID: 54383308
• Molecular Formula: C16H11ClF8O2
• Molecular Weight: 422.70 g/mol
• Exact Mass: 422.03
• IUPAC Name: [difluoro-(2,3,4-trifluorophenyl)methyl] 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
• SMILES: CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OC(F)(F)c1ccc(F)c(F)c1F
• InChI: InChI=1S/C16H11ClF8O2/c1-14(2)7(5-9(17)15(21,22)23)10(14)13(26)27-16(24,25)6-3-4-8(18)12(20)11(6)19/h3-5,7,10H,1-2H3
• InChIKey: VBMAFNGKMJGCFD-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.70
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [difluoro-(2,3,4-trifluorophenyl)methyl] 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?

The IUPAC name of [difluoro-(2,3,4-trifluorophenyl)methyl] 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 54383308) is [difluoro-(2,3,4-trifluorophenyl)methyl] 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

What is the SMILES notation for [difluoro-(2,3,4-trifluorophenyl)methyl] 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?

The canonical SMILES for [difluoro-(2,3,4-trifluorophenyl)methyl] 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OC(F)(F)c1ccc(F)c(F)c1F.

What is the InChIKey of [difluoro-(2,3,4-trifluorophenyl)methyl] 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?

The InChIKey is VBMAFNGKMJGCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF8O2/c1-14(2)7(5-9(17)15(21,22)23)10(14)13(26)27-16(24,25)6-3-4-8(18)12(20)11(6)19/h3-5,7,10H,1-2H3.

What are the key properties of [difluoro-(2,3,4-trifluorophenyl)methyl] 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?

[difluoro-(2,3,4-trifluorophenyl)methyl] 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 422.70 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [difluoro-(2,3,4-trifluorophenyl)methyl] 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 54383308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).