N-[2-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethylsulfinyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide

C21H9ClF12N2O3S — CID 87185827

IUPACN-[2-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethylsulfinyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide
SMILESO=C(Nc1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1S(=O)C(F)(F)F)c1ccc2ccc[n+]([O-])c2c1
InChIInChI=1S/C21H9ClF12N2O3S/c22-12-7-11(17(23,19(26,27)28)18(24,25)20(29,30)31)8-14(40(39)21(32,33)34)15(12)35-16(37)10-4-3-9-2-1-5-36(38)13(9)6-10/h1-8H,(H,35,37)
InChIKeyLMOHEEGMRMVKMB-UHFFFAOYSA-N
MW632.81 g/mol
LogP6.93
Rot. Bonds5

About N-[2-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethylsulfinyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide

N-[2-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethylsulfinyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide (PubChem CID 87185827) has the molecular formula C21H9ClF12N2O3S and a molecular weight of 632.81 g/mol. Its IUPAC name is N-[2-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethylsulfinyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethylsulfinyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide
PubChem CID87185827
Molecular FormulaC21H9ClF12N2O3S
Molecular Weight632.81 g/mol
Exact Mass631.98
IUPAC NameN-[2-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethylsulfinyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide
SMILESO=C(Nc1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1S(=O)C(F)(F)F)c1ccc2ccc[n+]([O-])c2c1
InChIInChI=1S/C21H9ClF12N2O3S/c22-12-7-11(17(23,19(26,27)28)18(24,25)20(29,30)31)8-14(40(39)21(32,33)34)15(12)35-16(37)10-4-3-9-2-1-5-36(38)13(9)6-10/h1-8H,(H,35,37)
InChIKeyLMOHEEGMRMVKMB-UHFFFAOYSA-N
XLogP6.93
TPSA73.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.81
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethylsulfinyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide?
The IUPAC name of N-[2-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethylsulfinyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide (CID 87185827) is N-[2-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethylsulfinyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide.
What is the SMILES notation for N-[2-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethylsulfinyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide?
The canonical SMILES for N-[2-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethylsulfinyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide is O=C(Nc1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1S(=O)C(F)(F)F)c1ccc2ccc[n+]([O-])c2c1.
What is the InChIKey of N-[2-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethylsulfinyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide?
The InChIKey is LMOHEEGMRMVKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H9ClF12N2O3S/c22-12-7-11(17(23,19(26,27)28)18(24,25)20(29,30)31)8-14(40(39)21(32,33)34)15(12)35-16(37)10-4-3-9-2-1-5-36(38)13(9)6-10/h1-8H,(H,35,37).
What are the key properties of N-[2-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethylsulfinyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide?
N-[2-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethylsulfinyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide has a molecular weight of 632.81 g/mol, XLogP of 6.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethylsulfinyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide is sourced from PubChem (CID 87185827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).