2,2,2-trifluoroethyl 2-carbonochloridoyl-4-[3-carbonochloridoyl-4-(2,2,2-trifluoroethoxycarbonyl)benzoyl]benzoate

C21H10Cl2F6O7 — CID 139335704

About 2,2,2-trifluoroethyl 2-carbonochloridoyl-4-[3-carbonochloridoyl-4-(2,2,2-trifluoroethoxycarbonyl)benzoyl]benzoate

2,2,2-trifluoroethyl 2-carbonochloridoyl-4-[3-carbonochloridoyl-4-(2,2,2-trifluoroethoxycarbonyl)benzoyl]benzoate (PubChem CID 139335704) has the molecular formula C21H10Cl2F6O7 and a molecular weight of 559.20 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-carbonochloridoyl-4-[3-carbonochloridoyl-4-(2,2,2-trifluoroethoxycarbonyl)benzoyl]benzoate.

Molecular Properties

• Compound Name: 2,2,2-trifluoroethyl 2-carbonochloridoyl-4-[3-carbonochloridoyl-4-(2,2,2-trifluoroethoxycarbonyl)benzoyl]benzoate
• PubChem CID: 139335704
• Molecular Formula: C21H10Cl2F6O7
• Molecular Weight: 559.20 g/mol
• Exact Mass: 557.97
• IUPAC Name: 2,2,2-trifluoroethyl 2-carbonochloridoyl-4-[3-carbonochloridoyl-4-(2,2,2-trifluoroethoxycarbonyl)benzoyl]benzoate
• SMILES: O=C(c1ccc(C(=O)OCC(F)(F)F)c(C(=O)Cl)c1)c1ccc(C(=O)OCC(F)(F)F)c(C(=O)Cl)c1
• InChI: InChI=1S/C21H10Cl2F6O7/c22-16(31)13-5-9(1-3-11(13)18(33)35-7-20(24,25)26)15(30)10-2-4-12(14(6-10)17(23)32)19(34)36-8-21(27,28)29/h1-6H,7-8H2
• InChIKey: BVXSEYYMGOFCSK-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 103.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.20
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-carbonochloridoyl-4-[3-carbonochloridoyl-4-(2,2,2-trifluoroethoxycarbonyl)benzoyl]benzoate?

The IUPAC name of 2,2,2-trifluoroethyl 2-carbonochloridoyl-4-[3-carbonochloridoyl-4-(2,2,2-trifluoroethoxycarbonyl)benzoyl]benzoate (CID 139335704) is 2,2,2-trifluoroethyl 2-carbonochloridoyl-4-[3-carbonochloridoyl-4-(2,2,2-trifluoroethoxycarbonyl)benzoyl]benzoate.

What is the SMILES notation for 2,2,2-trifluoroethyl 2-carbonochloridoyl-4-[3-carbonochloridoyl-4-(2,2,2-trifluoroethoxycarbonyl)benzoyl]benzoate?

The canonical SMILES for 2,2,2-trifluoroethyl 2-carbonochloridoyl-4-[3-carbonochloridoyl-4-(2,2,2-trifluoroethoxycarbonyl)benzoyl]benzoate is O=C(c1ccc(C(=O)OCC(F)(F)F)c(C(=O)Cl)c1)c1ccc(C(=O)OCC(F)(F)F)c(C(=O)Cl)c1.

What is the InChIKey of 2,2,2-trifluoroethyl 2-carbonochloridoyl-4-[3-carbonochloridoyl-4-(2,2,2-trifluoroethoxycarbonyl)benzoyl]benzoate?

The InChIKey is BVXSEYYMGOFCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10Cl2F6O7/c22-16(31)13-5-9(1-3-11(13)18(33)35-7-20(24,25)26)15(30)10-2-4-12(14(6-10)17(23)32)19(34)36-8-21(27,28)29/h1-6H,7-8H2.

What are the key properties of 2,2,2-trifluoroethyl 2-carbonochloridoyl-4-[3-carbonochloridoyl-4-(2,2,2-trifluoroethoxycarbonyl)benzoyl]benzoate?

2,2,2-trifluoroethyl 2-carbonochloridoyl-4-[3-carbonochloridoyl-4-(2,2,2-trifluoroethoxycarbonyl)benzoyl]benzoate has a molecular weight of 559.20 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroethyl 2-carbonochloridoyl-4-[3-carbonochloridoyl-4-(2,2,2-trifluoroethoxycarbonyl)benzoyl]benzoate is sourced from PubChem (CID 139335704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).