3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)-N-hydroxybenzeneamine oxide

C15H7F17N2O3 — CID 163144098

IUPAC3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)-N-hydroxybenzeneamine oxide
SMILESO=C(Nc1cccc([NH+]([O-])O)c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H7F17N2O3/c16-8(17,7(35)33-5-2-1-3-6(4-5)34(36)37)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h1-4,34,36H,(H,33,35)
InChIKeyKWJPGGHCYHRUKJ-UHFFFAOYSA-N
MW586.20 g/mol
LogP5.04
Rot. Bonds9

About 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)-N-hydroxybenzeneamine oxide

3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)-N-hydroxybenzeneamine oxide (PubChem CID 163144098) has the molecular formula C15H7F17N2O3 and a molecular weight of 586.20 g/mol. Its IUPAC name is 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)-N-hydroxybenzeneamine oxide
PubChem CID163144098
Molecular FormulaC15H7F17N2O3
Molecular Weight586.20 g/mol
Exact Mass586.02
IUPAC Name3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)-N-hydroxybenzeneamine oxide
SMILESO=C(Nc1cccc([NH+]([O-])O)c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H7F17N2O3/c16-8(17,7(35)33-5-2-1-3-6(4-5)34(36)37)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h1-4,34,36H,(H,33,35)
InChIKeyKWJPGGHCYHRUKJ-UHFFFAOYSA-N
XLogP5.04
TPSA76.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.20
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-phenylnonanamide
CID 3421010
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(3-methoxyphenyl)nonanamide
CID 3510887
2,2,3,3,4,4,4-heptafluoro-N-(3-methylphenyl)butanamide
CID 532100
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-pyridin-4-yloctanamide
CID 15164357
3-bromo-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-N-hydroxybenzeneamine oxide
CID 163141219
9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(3-fluorophenyl)nonanamide
CID 4178133
2,2,3,3,4,4,4-heptafluoro-N-phenylbutanamide
CID 9556
N-(4-acetylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
CID 2748500
2,2,3,3,4,4,5,5,5-nonafluoro-N-[2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)phenyl]pentanamide
CID 4077005
8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluoro-N-(3-methoxyphenyl)octanamide
CID 4621112
N-(1,3-benzodioxol-5-yl)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide
CID 5171743
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(2-hydroxyphenyl)heptanamide
CID 4292897

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)-N-hydroxybenzeneamine oxide?
The IUPAC name of 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)-N-hydroxybenzeneamine oxide (CID 163144098) is 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)-N-hydroxybenzeneamine oxide?
The canonical SMILES for 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)-N-hydroxybenzeneamine oxide is O=C(Nc1cccc([NH+]([O-])O)c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)-N-hydroxybenzeneamine oxide?
The InChIKey is KWJPGGHCYHRUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F17N2O3/c16-8(17,7(35)33-5-2-1-3-6(4-5)34(36)37)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h1-4,34,36H,(H,33,35).
What are the key properties of 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)-N-hydroxybenzeneamine oxide?
3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)-N-hydroxybenzeneamine oxide has a molecular weight of 586.20 g/mol, XLogP of 5.04, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163144098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).