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

C20H9BrClF9N2O2S — CID 89106142

IUPACN-[4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(trifluoromethylsulfanyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide
SMILESO=C(Nc1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)Br)cc1SC(F)(F)F)c1ccc2ccc[n+]([O-])c2c1
InChIInChI=1S/C20H9BrClF9N2O2S/c21-18(24,25)17(23,19(26,27)28)11-7-12(22)15(14(8-11)36-20(29,30)31)32-16(34)10-4-3-9-2-1-5-33(35)13(9)6-10/h1-8H,(H,32,34)
InChIKeyQCTBWRAQKNEPEE-UHFFFAOYSA-N
MW627.71 g/mol
LogP7.71
Rot. Bonds5

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

N-[4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(trifluoromethylsulfanyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide (PubChem CID 89106142) has the molecular formula C20H9BrClF9N2O2S and a molecular weight of 627.71 g/mol. Its IUPAC name is N-[4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(trifluoromethylsulfanyl)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-(trifluoromethylsulfanyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide
PubChem CID89106142
Molecular FormulaC20H9BrClF9N2O2S
Molecular Weight627.71 g/mol
Exact Mass625.91
IUPAC NameN-[4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(trifluoromethylsulfanyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide
SMILESO=C(Nc1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)Br)cc1SC(F)(F)F)c1ccc2ccc[n+]([O-])c2c1
InChIInChI=1S/C20H9BrClF9N2O2S/c21-18(24,25)17(23,19(26,27)28)11-7-12(22)15(14(8-11)36-20(29,30)31)32-16(34)10-4-3-9-2-1-5-33(35)13(9)6-10/h1-8H,(H,32,34)
InChIKeyQCTBWRAQKNEPEE-UHFFFAOYSA-N
XLogP7.71
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.71
LogP ≤ 57.71
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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Related Compounds

N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide
CID 89106115
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
N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide
CID 89106080
N-[2-bromo-6-(difluoromethylsulfinyl)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide
CID 89106190
N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethylsulfonyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide
CID 89106129
2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-(1-oxidoquinolin-1-ium-6-yl)ethanone;2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-quinolin-6-ylethanone
CID 159254777
3-benzamido-N-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-fluorobenzamide
CID 153361413
N-(4-amino-2,6-dichlorophenyl)naphthalene-2-carboxamide
CID 16775537
3-[(3-fluorobenzoyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
CID 42641226
4-(aminomethyl)-3-chloro-N-[2,6-dichloro-4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]benzamide
CID 88980242
2-chloro-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]quinoline-6-carboxamide
CID 89106196
N-(2-amino-4,6-dichlorophenyl)naphthalene-2-carboxamide
CID 16776490

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-(trifluoromethylsulfanyl)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-(trifluoromethylsulfanyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide (CID 89106142) is N-[4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(trifluoromethylsulfanyl)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-(trifluoromethylsulfanyl)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-(trifluoromethylsulfanyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide is O=C(Nc1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)Br)cc1SC(F)(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-(trifluoromethylsulfanyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide?
The InChIKey is QCTBWRAQKNEPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9BrClF9N2O2S/c21-18(24,25)17(23,19(26,27)28)11-7-12(22)15(14(8-11)36-20(29,30)31)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-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(trifluoromethylsulfanyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide?
N-[4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-(trifluoromethylsulfanyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide has a molecular weight of 627.71 g/mol, XLogP of 7.71, 5 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-(trifluoromethylsulfanyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide is sourced from PubChem (CID 89106142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).