N-hydroxy-4-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]oxybenzeneamine oxide

C12H6F11NO5 — CID 163153992

IUPACN-hydroxy-4-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]oxybenzeneamine oxide
SMILESO=C(Oc1ccc([NH+]([O-])O)cc1)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H6F11NO5/c13-8(10(16,17)18,29-12(22,23)9(14,15)11(19,20)21)7(25)28-6-3-1-5(2-4-6)24(26)27/h1-4,24,26H
InChIKeyOKFVEPLZOOLNSM-UHFFFAOYSA-N
MW453.16 g/mol
LogP3.03
Rot. Bonds6

About N-hydroxy-4-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]oxybenzeneamine oxide

N-hydroxy-4-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]oxybenzeneamine oxide (PubChem CID 163153992) has the molecular formula C12H6F11NO5 and a molecular weight of 453.16 g/mol. Its IUPAC name is N-hydroxy-4-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]oxybenzeneamine oxide.

Molecular Properties

Compound NameN-hydroxy-4-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]oxybenzeneamine oxide
PubChem CID163153992
Molecular FormulaC12H6F11NO5
Molecular Weight453.16 g/mol
Exact Mass453.01
IUPAC NameN-hydroxy-4-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]oxybenzeneamine oxide
SMILESO=C(Oc1ccc([NH+]([O-])O)cc1)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H6F11NO5/c13-8(10(16,17)18,29-12(22,23)9(14,15)11(19,20)21)7(25)28-6-3-1-5(2-4-6)24(26)27/h1-4,24,26H
InChIKeyOKFVEPLZOOLNSM-UHFFFAOYSA-N
XLogP3.03
TPSA83.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.16
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]oxybenzeneamine oxide?
The IUPAC name of N-hydroxy-4-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]oxybenzeneamine oxide (CID 163153992) is N-hydroxy-4-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]oxybenzeneamine oxide.
What is the SMILES notation for N-hydroxy-4-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]oxybenzeneamine oxide?
The canonical SMILES for N-hydroxy-4-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]oxybenzeneamine oxide is O=C(Oc1ccc([NH+]([O-])O)cc1)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-hydroxy-4-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]oxybenzeneamine oxide?
The InChIKey is OKFVEPLZOOLNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F11NO5/c13-8(10(16,17)18,29-12(22,23)9(14,15)11(19,20)21)7(25)28-6-3-1-5(2-4-6)24(26)27/h1-4,24,26H.
What are the key properties of N-hydroxy-4-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]oxybenzeneamine oxide?
N-hydroxy-4-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]oxybenzeneamine oxide has a molecular weight of 453.16 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]oxybenzeneamine oxide is sourced from PubChem (CID 163153992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).