4-chloro-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzene-1,3-dicarbonyl chloride

C14H2Cl3F11O3 — CID 139620920

About 4-chloro-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzene-1,3-dicarbonyl chloride

4-chloro-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzene-1,3-dicarbonyl chloride (PubChem CID 139620920) has the molecular formula C14H2Cl3F11O3 and a molecular weight of 533.50 g/mol. Its IUPAC name is 4-chloro-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzene-1,3-dicarbonyl chloride.

Molecular Properties

• Compound Name: 4-chloro-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzene-1,3-dicarbonyl chloride
• PubChem CID: 139620920
• Molecular Formula: C14H2Cl3F11O3
• Molecular Weight: 533.50 g/mol
• Exact Mass: 531.89
• IUPAC Name: 4-chloro-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzene-1,3-dicarbonyl chloride
• SMILES: O=C(Cl)c1cc(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Cl)c(C(=O)Cl)c1
• InChI: InChI=1S/C14H2Cl3F11O3/c15-6-4(9(17)30)1-3(8(16)29)2-5(6)31-10(19)7(18)11(20,21)12(22,23)13(24,25)14(26,27)28/h1-2H
• InChIKey: QKESRBMIJLUVDJ-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.50
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzene-1,3-dicarbonyl chloride?

The IUPAC name of 4-chloro-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzene-1,3-dicarbonyl chloride (CID 139620920) is 4-chloro-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzene-1,3-dicarbonyl chloride.

What is the SMILES notation for 4-chloro-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzene-1,3-dicarbonyl chloride?

The canonical SMILES for 4-chloro-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzene-1,3-dicarbonyl chloride is O=C(Cl)c1cc(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Cl)c(C(=O)Cl)c1.

What is the InChIKey of 4-chloro-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzene-1,3-dicarbonyl chloride?

The InChIKey is QKESRBMIJLUVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H2Cl3F11O3/c15-6-4(9(17)30)1-3(8(16)29)2-5(6)31-10(19)7(18)11(20,21)12(22,23)13(24,25)14(26,27)28/h1-2H.

What are the key properties of 4-chloro-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzene-1,3-dicarbonyl chloride?

4-chloro-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzene-1,3-dicarbonyl chloride has a molecular weight of 533.50 g/mol, XLogP of 7.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzene-1,3-dicarbonyl chloride is sourced from PubChem (CID 139620920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).