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

C20H9ClF10N2O2S — CID 87185805

IUPACN-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethylsulfanyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide
SMILESO=C(Nc1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1SC(F)(F)F)c1ccc2ccc[n+]([O-])c2c1
InChIInChI=1S/C20H9ClF10N2O2S/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)
InChIKeyHTGIEFNIKKFQPI-UHFFFAOYSA-N
MW566.80 g/mol
LogP7.28
Rot. Bonds4

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

N-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethylsulfanyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide (PubChem CID 87185805) has the molecular formula C20H9ClF10N2O2S and a molecular weight of 566.80 g/mol. Its IUPAC name is N-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethylsulfanyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethylsulfanyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide
PubChem CID87185805
Molecular FormulaC20H9ClF10N2O2S
Molecular Weight566.80 g/mol
Exact Mass565.99
IUPAC NameN-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethylsulfanyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide
SMILESO=C(Nc1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1SC(F)(F)F)c1ccc2ccc[n+]([O-])c2c1
InChIInChI=1S/C20H9ClF10N2O2S/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)
InChIKeyHTGIEFNIKKFQPI-UHFFFAOYSA-N
XLogP7.28
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.80
LogP ≤ 57.28
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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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethylsulfanyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide?
The IUPAC name of N-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethylsulfanyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide (CID 87185805) is N-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethylsulfanyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide.
What is the SMILES notation for N-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethylsulfanyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide?
The canonical SMILES for N-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethylsulfanyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide is O=C(Nc1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1SC(F)(F)F)c1ccc2ccc[n+]([O-])c2c1.
What is the InChIKey of N-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethylsulfanyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide?
The InChIKey is HTGIEFNIKKFQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9ClF10N2O2S/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-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethylsulfanyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide?
N-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethylsulfanyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide has a molecular weight of 566.80 g/mol, XLogP of 7.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethylsulfanyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide is sourced from PubChem (CID 87185805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).