N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethoxy)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide

C20H9F10IN2O3 — CID 89106176

About N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethoxy)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide

N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethoxy)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide (PubChem CID 89106176) has the molecular formula C20H9F10IN2O3 and a molecular weight of 642.19 g/mol. Its IUPAC name is N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethoxy)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide.

Molecular Properties

• Compound Name: N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethoxy)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide
• PubChem CID: 89106176
• Molecular Formula: C20H9F10IN2O3
• Molecular Weight: 642.19 g/mol
• Exact Mass: 641.95
• IUPAC Name: N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethoxy)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide
• SMILES: O=C(Nc1c(I)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1OC(F)(F)F)c1ccc2ccc[n+]([O-])c2c1
• InChI: InChI=1S/C20H9F10IN2O3/c21-17(18(22,23)24,19(25,26)27)11-7-12(31)15(14(8-11)36-20(28,29)30)32-16(34)10-4-3-9-2-1-5-33(35)13(9)6-10/h1-8H,(H,32,34)
• InChIKey: ICBSVAQCRMGGAW-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 65.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.19
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethoxy)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide?

The IUPAC name of N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethoxy)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide (CID 89106176) is N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethoxy)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide.

What is the SMILES notation for N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethoxy)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide?

The canonical SMILES for N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethoxy)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide is O=C(Nc1c(I)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1OC(F)(F)F)c1ccc2ccc[n+]([O-])c2c1.

What is the InChIKey of N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethoxy)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide?

The InChIKey is ICBSVAQCRMGGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9F10IN2O3/c21-17(18(22,23)24,19(25,26)27)11-7-12(31)15(14(8-11)36-20(28,29)30)32-16(34)10-4-3-9-2-1-5-33(35)13(9)6-10/h1-8H,(H,32,34).

What are the key properties of N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethoxy)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide?

N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethoxy)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide has a molecular weight of 642.19 g/mol, XLogP of 6.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethoxy)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide is sourced from PubChem (CID 89106176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).