[(4-chloro-2,3-difluorophenyl)-difluoromethyl] 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

C16H11Cl2F7O2 — CID 88785453

About [(4-chloro-2,3-difluorophenyl)-difluoromethyl] 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

[(4-chloro-2,3-difluorophenyl)-difluoromethyl] 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 88785453) has the molecular formula C16H11Cl2F7O2 and a molecular weight of 439.15 g/mol. Its IUPAC name is [(4-chloro-2,3-difluorophenyl)-difluoromethyl] 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: [(4-chloro-2,3-difluorophenyl)-difluoromethyl] 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
• PubChem CID: 88785453
• Molecular Formula: C16H11Cl2F7O2
• Molecular Weight: 439.15 g/mol
• Exact Mass: 438.00
• IUPAC Name: [(4-chloro-2,3-difluorophenyl)-difluoromethyl] 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(Cl)c(F)c1F
• InChI: InChI=1S/C16H11Cl2F7O2/c1-14(2)7(5-9(18)15(21,22)23)10(14)13(26)27-16(24,25)6-3-4-8(17)12(20)11(6)19/h3-5,7,10H,1-2H3
• InChIKey: BVKNPJPGQNYYSH-UHFFFAOYSA-N
• XLogP: 6.17
• 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	439.15
LogP ≤ 5	6.17
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 [(4-chloro-2,3-difluorophenyl)-difluoromethyl] 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?

The IUPAC name of [(4-chloro-2,3-difluorophenyl)-difluoromethyl] 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 88785453) is [(4-chloro-2,3-difluorophenyl)-difluoromethyl] 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

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

The canonical SMILES for [(4-chloro-2,3-difluorophenyl)-difluoromethyl] 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(Cl)c(F)c1F.

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

The InChIKey is BVKNPJPGQNYYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2F7O2/c1-14(2)7(5-9(18)15(21,22)23)10(14)13(26)27-16(24,25)6-3-4-8(17)12(20)11(6)19/h3-5,7,10H,1-2H3.

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

[(4-chloro-2,3-difluorophenyl)-difluoromethyl] 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 439.15 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(4-chloro-2,3-difluorophenyl)-difluoromethyl] 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 88785453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).