N-[4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(difluoromethylsulfinyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide

C20H10BrClF8N2O3S — CID 89106075

IUPACN-[4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(difluoromethylsulfinyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide
SMILESO=C(Nc1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)Br)cc1S(=O)C(F)F)c1ccc2ccc[n+]([O-])c2c1
InChIInChI=1S/C20H10BrClF8N2O3S/c21-19(26,27)18(25,20(28,29)30)11-7-12(22)15(14(8-11)36(35)17(23)24)31-16(33)10-4-3-9-2-1-5-32(34)13(9)6-10/h1-8,17H,(H,31,33)
InChIKeyYRTNDTKBVQJYMP-UHFFFAOYSA-N
MW625.72 g/mol
LogP6.42
Rot. Bonds6

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

N-[4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(difluoromethylsulfinyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide (PubChem CID 89106075) has the molecular formula C20H10BrClF8N2O3S and a molecular weight of 625.72 g/mol. Its IUPAC name is N-[4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(difluoromethylsulfinyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide.

Molecular Properties

Compound NameN-[4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(difluoromethylsulfinyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide
PubChem CID89106075
Molecular FormulaC20H10BrClF8N2O3S
Molecular Weight625.72 g/mol
Exact Mass623.92
IUPAC NameN-[4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(difluoromethylsulfinyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide
SMILESO=C(Nc1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)Br)cc1S(=O)C(F)F)c1ccc2ccc[n+]([O-])c2c1
InChIInChI=1S/C20H10BrClF8N2O3S/c21-19(26,27)18(25,20(28,29)30)11-7-12(22)15(14(8-11)36(35)17(23)24)31-16(33)10-4-3-9-2-1-5-32(34)13(9)6-10/h1-8,17H,(H,31,33)
InChIKeyYRTNDTKBVQJYMP-UHFFFAOYSA-N
XLogP6.42
TPSA73.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.72
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', '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-[4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(difluoromethylsulfinyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide?
The IUPAC name of N-[4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(difluoromethylsulfinyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide (CID 89106075) is N-[4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(difluoromethylsulfinyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide.
What is the SMILES notation for N-[4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(difluoromethylsulfinyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide?
The canonical SMILES for N-[4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(difluoromethylsulfinyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide is O=C(Nc1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)Br)cc1S(=O)C(F)F)c1ccc2ccc[n+]([O-])c2c1.
What is the InChIKey of N-[4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(difluoromethylsulfinyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide?
The InChIKey is YRTNDTKBVQJYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10BrClF8N2O3S/c21-19(26,27)18(25,20(28,29)30)11-7-12(22)15(14(8-11)36(35)17(23)24)31-16(33)10-4-3-9-2-1-5-32(34)13(9)6-10/h1-8,17H,(H,31,33).
What are the key properties of N-[4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(difluoromethylsulfinyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide?
N-[4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(difluoromethylsulfinyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide has a molecular weight of 625.72 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(difluoromethylsulfinyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide is sourced from PubChem (CID 89106075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).