(3-amino-3-oxopropyl) 2-[2-nitro-4-(trifluoromethyl)anilino]acetate

C12H12F3N3O5 — CID 18284930

IUPAC(3-amino-3-oxopropyl) 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
SMILESNC(=O)CCOC(=O)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12F3N3O5/c13-12(14,15)7-1-2-8(9(5-7)18(21)22)17-6-11(20)23-4-3-10(16)19/h1-2,5,17H,3-4,6H2,(H2,16,19)
InChIKeyDEKTXOLGLNMDHI-UHFFFAOYSA-N
MW335.24 g/mol
LogP1.44
Rot. Bonds7

About (3-amino-3-oxopropyl) 2-[2-nitro-4-(trifluoromethyl)anilino]acetate

(3-amino-3-oxopropyl) 2-[2-nitro-4-(trifluoromethyl)anilino]acetate (PubChem CID 18284930) has the molecular formula C12H12F3N3O5 and a molecular weight of 335.24 g/mol. Its IUPAC name is (3-amino-3-oxopropyl) 2-[2-nitro-4-(trifluoromethyl)anilino]acetate.

Molecular Properties

Compound Name(3-amino-3-oxopropyl) 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
PubChem CID18284930
Molecular FormulaC12H12F3N3O5
Molecular Weight335.24 g/mol
Exact Mass335.07
IUPAC Name(3-amino-3-oxopropyl) 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
SMILESNC(=O)CCOC(=O)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12F3N3O5/c13-12(14,15)7-1-2-8(9(5-7)18(21)22)17-6-11(20)23-4-3-10(16)19/h1-2,5,17H,3-4,6H2,(H2,16,19)
InChIKeyDEKTXOLGLNMDHI-UHFFFAOYSA-N
XLogP1.44
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
[2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 4673786
3-[2-nitro-4-(trifluoromethyl)anilino]butanamide
CID 115647573
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 16502381
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 7175615
[2-(1-adamantylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 4299354
1-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone
CID 110823614
[2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 3450331
N-cyclopropyl-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 43397740
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 4885391
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 7148774
[(1R)-2-oxocyclohexyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 7148784

Frequently Asked Questions

What is the IUPAC name of (3-amino-3-oxopropyl) 2-[2-nitro-4-(trifluoromethyl)anilino]acetate?
The IUPAC name of (3-amino-3-oxopropyl) 2-[2-nitro-4-(trifluoromethyl)anilino]acetate (CID 18284930) is (3-amino-3-oxopropyl) 2-[2-nitro-4-(trifluoromethyl)anilino]acetate.
What is the SMILES notation for (3-amino-3-oxopropyl) 2-[2-nitro-4-(trifluoromethyl)anilino]acetate?
The canonical SMILES for (3-amino-3-oxopropyl) 2-[2-nitro-4-(trifluoromethyl)anilino]acetate is NC(=O)CCOC(=O)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of (3-amino-3-oxopropyl) 2-[2-nitro-4-(trifluoromethyl)anilino]acetate?
The InChIKey is DEKTXOLGLNMDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O5/c13-12(14,15)7-1-2-8(9(5-7)18(21)22)17-6-11(20)23-4-3-10(16)19/h1-2,5,17H,3-4,6H2,(H2,16,19).
What are the key properties of (3-amino-3-oxopropyl) 2-[2-nitro-4-(trifluoromethyl)anilino]acetate?
(3-amino-3-oxopropyl) 2-[2-nitro-4-(trifluoromethyl)anilino]acetate has a molecular weight of 335.24 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-3-oxopropyl) 2-[2-nitro-4-(trifluoromethyl)anilino]acetate is sourced from PubChem (CID 18284930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).