4-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamoylamino]-N-hydroxybenzeneamine oxide

C11H8F9N3O3 — CID 163143607

IUPAC4-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamoylamino]-N-hydroxybenzeneamine oxide
SMILESO=C(Nc1ccc([NH+]([O-])O)cc1)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H8F9N3O3/c12-9(13,14)8(10(15,16)17,11(18,19)20)22-7(24)21-5-1-3-6(4-2-5)23(25)26/h1-4,23,25H,(H2,21,22,24)
InChIKeyKSCGFBNUBMULQU-UHFFFAOYSA-N
MW401.19 g/mol
LogP2.64
Rot. Bonds3

About 4-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamoylamino]-N-hydroxybenzeneamine oxide

4-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamoylamino]-N-hydroxybenzeneamine oxide (PubChem CID 163143607) has the molecular formula C11H8F9N3O3 and a molecular weight of 401.19 g/mol. Its IUPAC name is 4-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamoylamino]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name4-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamoylamino]-N-hydroxybenzeneamine oxide
PubChem CID163143607
Molecular FormulaC11H8F9N3O3
Molecular Weight401.19 g/mol
Exact Mass401.04
IUPAC Name4-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamoylamino]-N-hydroxybenzeneamine oxide
SMILESO=C(Nc1ccc([NH+]([O-])O)cc1)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H8F9N3O3/c12-9(13,14)8(10(15,16)17,11(18,19)20)22-7(24)21-5-1-3-6(4-2-5)23(25)26/h1-4,23,25H,(H2,21,22,24)
InChIKeyKSCGFBNUBMULQU-UHFFFAOYSA-N
XLogP2.64
TPSA88.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.19
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamoylamino]-N-hydroxybenzeneamine oxide?
The IUPAC name of 4-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamoylamino]-N-hydroxybenzeneamine oxide (CID 163143607) is 4-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamoylamino]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 4-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamoylamino]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 4-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamoylamino]-N-hydroxybenzeneamine oxide is O=C(Nc1ccc([NH+]([O-])O)cc1)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamoylamino]-N-hydroxybenzeneamine oxide?
The InChIKey is KSCGFBNUBMULQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F9N3O3/c12-9(13,14)8(10(15,16)17,11(18,19)20)22-7(24)21-5-1-3-6(4-2-5)23(25)26/h1-4,23,25H,(H2,21,22,24).
What are the key properties of 4-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamoylamino]-N-hydroxybenzeneamine oxide?
4-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamoylamino]-N-hydroxybenzeneamine oxide has a molecular weight of 401.19 g/mol, XLogP of 2.64, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamoylamino]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163143607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).