4-[ethyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide

C11H13F3N4O3 — CID 76934984

IUPAC4-[ethyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide
SMILESCCN(CC(F)(F)F)c1ccc(C(N)=NO)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13F3N4O3/c1-2-17(6-11(12,13)14)8-4-3-7(10(15)16-19)5-9(8)18(20)21/h3-5,19H,2,6H2,1H3,(H2,15,16)
InChIKeyFTUZGDCWSIXHLI-UHFFFAOYSA-N
MW306.24 g/mol
LogP2.08
Rot. Bonds5

About 4-[ethyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide

4-[ethyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide (PubChem CID 76934984) has the molecular formula C11H13F3N4O3 and a molecular weight of 306.24 g/mol. Its IUPAC name is 4-[ethyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide.

Molecular Properties

Compound Name4-[ethyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide
PubChem CID76934984
Molecular FormulaC11H13F3N4O3
Molecular Weight306.24 g/mol
Exact Mass306.09
IUPAC Name4-[ethyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide
SMILESCCN(CC(F)(F)F)c1ccc(C(N)=NO)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13F3N4O3/c1-2-17(6-11(12,13)14)8-4-3-7(10(15)16-19)5-9(8)18(20)21/h3-5,19H,2,6H2,1H3,(H2,15,16)
InChIKeyFTUZGDCWSIXHLI-UHFFFAOYSA-N
XLogP2.08
TPSA104.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 79377667
N'-hydroxy-4-[methyl(2-methylbutyl)amino]-3-nitrobenzenecarboximidamide
CID 76935374
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid
CID 79380237
4-[butyl(cyclopropyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 76934936
4-[ethyl(propyl)amino]-3-nitrobenzoic acid
CID 43268917
N'-hydroxy-4-(2-methylbutan-2-yloxy)-3-nitrobenzenecarboximidamide
CID 76935052
4-[1-cyclopropylethyl(methyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 76935425
1-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropan-2-ol
CID 79389494
4-[ethyl-[(3-fluorophenyl)methyl]amino]-3-nitrobenzamide
CID 24632860
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzenesulfonamide
CID 133313173
3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 102666897
1-[4-[ethyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone
CID 43247588

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide?
The IUPAC name of 4-[ethyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide (CID 76934984) is 4-[ethyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide.
What is the SMILES notation for 4-[ethyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide?
The canonical SMILES for 4-[ethyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide is CCN(CC(F)(F)F)c1ccc(C(N)=NO)cc1[N+](=O)[O-].
What is the InChIKey of 4-[ethyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide?
The InChIKey is FTUZGDCWSIXHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O3/c1-2-17(6-11(12,13)14)8-4-3-7(10(15)16-19)5-9(8)18(20)21/h3-5,19H,2,6H2,1H3,(H2,15,16).
What are the key properties of 4-[ethyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide?
4-[ethyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide has a molecular weight of 306.24 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide is sourced from PubChem (CID 76934984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).