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

C20H9BrF10N2O3 — CID 89106115

IUPACN-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide
SMILESO=C(Nc1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1OC(F)(F)F)c1ccc2ccc[n+]([O-])c2c1
InChIInChI=1S/C20H9BrF10N2O3/c21-12-7-11(17(22,18(23,24)25)19(26,27)28)8-14(36-20(29,30)31)15(12)32-16(34)10-4-3-9-2-1-5-33(35)13(9)6-10/h1-8H,(H,32,34)
InChIKeySYWBAVZWEUMCSV-UHFFFAOYSA-N
MW595.19 g/mol
LogP6.68
Rot. Bonds4

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

N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide (PubChem CID 89106115) has the molecular formula C20H9BrF10N2O3 and a molecular weight of 595.19 g/mol. Its IUPAC name is N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide.

Molecular Properties

Compound NameN-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide
PubChem CID89106115
Molecular FormulaC20H9BrF10N2O3
Molecular Weight595.19 g/mol
Exact Mass593.96
IUPAC NameN-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide
SMILESO=C(Nc1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1OC(F)(F)F)c1ccc2ccc[n+]([O-])c2c1
InChIInChI=1S/C20H9BrF10N2O3/c21-12-7-11(17(22,18(23,24)25)19(26,27)28)8-14(36-20(29,30)31)15(12)32-16(34)10-4-3-9-2-1-5-33(35)13(9)6-10/h1-8H,(H,32,34)
InChIKeySYWBAVZWEUMCSV-UHFFFAOYSA-N
XLogP6.68
TPSA65.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.19
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-[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
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
N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]-2-fluoro-3-[(4-fluorobenzoyl)-methylamino]benzamide
CID 138497314
N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]carbamoyl]-2-fluorophenyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 138497234
3-amino-4-cyano-N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]benzamide
CID 87495517
N-[2-(trifluoromethoxy)phenyl]naphthalene-2-carboxamide
CID 16572142
3-amino-4-cyano-N-[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide
CID 87573075
N-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]phenyl]-N'-(1-cyanocyclopropyl)oxamide
CID 147853172
3-[benzoyl(methyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-4-fluorobenzamide
CID 87289194

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide?
The IUPAC name of 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) is N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide.
What is the SMILES notation for N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide?
The canonical SMILES for N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide is O=C(Nc1c(Br)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-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide?
The InChIKey is SYWBAVZWEUMCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9BrF10N2O3/c21-12-7-11(17(22,18(23,24)25)19(26,27)28)8-14(36-20(29,30)31)15(12)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-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide?
N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide has a molecular weight of 595.19 g/mol, XLogP of 6.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide is sourced from PubChem (CID 89106115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).