5-chloro-2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamoylamino]-N-hydroxybenzeneamine oxide

C11H10ClF6N3O3 — CID 163171806

IUPAC5-chloro-2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamoylamino]-N-hydroxybenzeneamine oxide
SMILESCC(NC(=O)Nc1ccc(Cl)cc1[NH+]([O-])O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H10ClF6N3O3/c1-9(10(13,14)15,11(16,17)18)20-8(22)19-6-3-2-5(12)4-7(6)21(23)24/h2-4,21,23H,1H3,(H2,19,20,22)
InChIKeyVRBXKNUHAZPNJQ-UHFFFAOYSA-N
MW381.66 g/mol
LogP2.75
Rot. Bonds3

About 5-chloro-2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamoylamino]-N-hydroxybenzeneamine oxide

5-chloro-2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamoylamino]-N-hydroxybenzeneamine oxide (PubChem CID 163171806) has the molecular formula C11H10ClF6N3O3 and a molecular weight of 381.66 g/mol. Its IUPAC name is 5-chloro-2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamoylamino]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name5-chloro-2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamoylamino]-N-hydroxybenzeneamine oxide
PubChem CID163171806
Molecular FormulaC11H10ClF6N3O3
Molecular Weight381.66 g/mol
Exact Mass381.03
IUPAC Name5-chloro-2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamoylamino]-N-hydroxybenzeneamine oxide
SMILESCC(NC(=O)Nc1ccc(Cl)cc1[NH+]([O-])O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H10ClF6N3O3/c1-9(10(13,14)15,11(16,17)18)20-8(22)19-6-3-2-5(12)4-7(6)21(23)24/h2-4,21,23H,1H3,(H2,19,20,22)
InChIKeyVRBXKNUHAZPNJQ-UHFFFAOYSA-N
XLogP2.75
TPSA88.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.66
LogP ≤ 52.75
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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Related Compounds

5-chloro-2-[[2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]-N-hydroxybenzeneamine oxide
CID 163154723
2-acetamido-5-chloro-N-hydroxybenzeneamine oxide
CID 163181848
2-[(2,4-dichlorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791312
2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791707
1-tert-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108896918
1-tert-butyl-3-(5-chloro-2-fluorophenyl)urea
CID 78786317
1-tert-butyl-3-(4-chloro-2-nitrophenyl)urea
CID 113218543
3-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64701850
1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(1-hydroxyethenyl)-2-(trifluoromethoxy)phenyl]urea
CID 88569168
1-(2,5-dichlorophenyl)-3-(3-hydroxy-2,3-dimethylbutan-2-yl)urea
CID 103916783
1-tert-butyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea
CID 71672236
2-[(5-chloro-2-methylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 61265931

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamoylamino]-N-hydroxybenzeneamine oxide?
The IUPAC name of 5-chloro-2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamoylamino]-N-hydroxybenzeneamine oxide (CID 163171806) is 5-chloro-2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamoylamino]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 5-chloro-2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamoylamino]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 5-chloro-2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamoylamino]-N-hydroxybenzeneamine oxide is CC(NC(=O)Nc1ccc(Cl)cc1[NH+]([O-])O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5-chloro-2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamoylamino]-N-hydroxybenzeneamine oxide?
The InChIKey is VRBXKNUHAZPNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF6N3O3/c1-9(10(13,14)15,11(16,17)18)20-8(22)19-6-3-2-5(12)4-7(6)21(23)24/h2-4,21,23H,1H3,(H2,19,20,22).
What are the key properties of 5-chloro-2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamoylamino]-N-hydroxybenzeneamine oxide?
5-chloro-2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamoylamino]-N-hydroxybenzeneamine oxide has a molecular weight of 381.66 g/mol, XLogP of 2.75, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)carbamoylamino]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163171806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).