3-bromo-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-N-hydroxybenzeneamine oxide

C10H6BrF7N2O3 — CID 163141219

IUPAC3-bromo-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-N-hydroxybenzeneamine oxide
SMILESO=C(Nc1ccc([NH+]([O-])O)cc1Br)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H6BrF7N2O3/c11-5-3-4(20(22)23)1-2-6(5)19-7(21)8(12,13)9(14,15)10(16,17)18/h1-3,20,22H,(H,19,21)
InChIKeyJVOBPBUKJKEFTP-UHFFFAOYSA-N
MW415.06 g/mol
LogP2.62
Rot. Bonds4

About 3-bromo-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-N-hydroxybenzeneamine oxide

3-bromo-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-N-hydroxybenzeneamine oxide (PubChem CID 163141219) has the molecular formula C10H6BrF7N2O3 and a molecular weight of 415.06 g/mol. Its IUPAC name is 3-bromo-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name3-bromo-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-N-hydroxybenzeneamine oxide
PubChem CID163141219
Molecular FormulaC10H6BrF7N2O3
Molecular Weight415.06 g/mol
Exact Mass413.95
IUPAC Name3-bromo-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-N-hydroxybenzeneamine oxide
SMILESO=C(Nc1ccc([NH+]([O-])O)cc1Br)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H6BrF7N2O3/c11-5-3-4(20(22)23)1-2-6(5)19-7(21)8(12,13)9(14,15)10(16,17)18/h1-3,20,22H,(H,19,21)
InChIKeyJVOBPBUKJKEFTP-UHFFFAOYSA-N
XLogP2.62
TPSA76.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.06
LogP ≤ 52.62
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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-N-hydroxybenzeneamine oxide?
The IUPAC name of 3-bromo-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-N-hydroxybenzeneamine oxide (CID 163141219) is 3-bromo-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 3-bromo-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-N-hydroxybenzeneamine oxide?
The canonical SMILES for 3-bromo-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-N-hydroxybenzeneamine oxide is O=C(Nc1ccc([NH+]([O-])O)cc1Br)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-bromo-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-N-hydroxybenzeneamine oxide?
The InChIKey is JVOBPBUKJKEFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF7N2O3/c11-5-3-4(20(22)23)1-2-6(5)19-7(21)8(12,13)9(14,15)10(16,17)18/h1-3,20,22H,(H,19,21).
What are the key properties of 3-bromo-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-N-hydroxybenzeneamine oxide?
3-bromo-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-N-hydroxybenzeneamine oxide has a molecular weight of 415.06 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163141219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).