4-amino-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]-1,2,5-oxadiazole-3-carboxamide

C12H11F3N6O4 — CID 2902963

IUPAC4-amino-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]-1,2,5-oxadiazole-3-carboxamide
SMILESNc1nonc1C(=O)NCCNc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C12H11F3N6O4/c13-12(14,15)7-5-6(21(23)24)1-2-8(7)17-3-4-18-11(22)9-10(16)20-25-19-9/h1-2,5,17H,3-4H2,(H2,16,20)(H,18,22)
InChIKeyKDLCIAFPVGPOLT-UHFFFAOYSA-N
MW360.25 g/mol
LogP1.42
Rot. Bonds6

About 4-amino-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]-1,2,5-oxadiazole-3-carboxamide

4-amino-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 2902963) has the molecular formula C12H11F3N6O4 and a molecular weight of 360.25 g/mol. Its IUPAC name is 4-amino-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]-1,2,5-oxadiazole-3-carboxamide
PubChem CID2902963
Molecular FormulaC12H11F3N6O4
Molecular Weight360.25 g/mol
Exact Mass360.08
IUPAC Name4-amino-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]-1,2,5-oxadiazole-3-carboxamide
SMILESNc1nonc1C(=O)NCCNc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C12H11F3N6O4/c13-12(14,15)7-5-6(21(23)24)1-2-8(7)17-3-4-18-11(22)9-10(16)20-25-19-9/h1-2,5,17H,3-4H2,(H2,16,20)(H,18,22)
InChIKeyKDLCIAFPVGPOLT-UHFFFAOYSA-N
XLogP1.42
TPSA149.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of 4-amino-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]-1,2,5-oxadiazole-3-carboxamide (CID 2902963) is 4-amino-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for 4-amino-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for 4-amino-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]-1,2,5-oxadiazole-3-carboxamide is Nc1nonc1C(=O)NCCNc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 4-amino-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is KDLCIAFPVGPOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N6O4/c13-12(14,15)7-5-6(21(23)24)1-2-8(7)17-3-4-18-11(22)9-10(16)20-25-19-9/h1-2,5,17H,3-4H2,(H2,16,20)(H,18,22).
What are the key properties of 4-amino-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]-1,2,5-oxadiazole-3-carboxamide?
4-amino-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 360.25 g/mol, XLogP of 1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 2902963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).