[(1R)-2-oxocyclohexyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate

C15H15F3N2O5 — CID 7148784

IUPAC[(1R)-2-oxocyclohexyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
SMILESO=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])O[C@@H]1CCCCC1=O
InChIInChI=1S/C15H15F3N2O5/c16-15(17,18)9-5-6-10(11(7-9)20(23)24)19-8-14(22)25-13-4-2-1-3-12(13)21/h5-7,13,19H,1-4,8H2/t13-/m1/s1
InChIKeyMLOLTUQGLOOOFS-CYBMUJFWSA-N
MW360.29 g/mol
LogP3.08
Rot. Bonds5

About [(1R)-2-oxocyclohexyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate

[(1R)-2-oxocyclohexyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate (PubChem CID 7148784) has the molecular formula C15H15F3N2O5 and a molecular weight of 360.29 g/mol. Its IUPAC name is [(1R)-2-oxocyclohexyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate.

Molecular Properties

Compound Name[(1R)-2-oxocyclohexyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
PubChem CID7148784
Molecular FormulaC15H15F3N2O5
Molecular Weight360.29 g/mol
Exact Mass360.09
IUPAC Name[(1R)-2-oxocyclohexyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
SMILESO=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])O[C@@H]1CCCCC1=O
InChIInChI=1S/C15H15F3N2O5/c16-15(17,18)9-5-6-10(11(7-9)20(23)24)19-8-14(22)25-13-4-2-1-3-12(13)21/h5-7,13,19H,1-4,8H2/t13-/m1/s1
InChIKeyMLOLTUQGLOOOFS-CYBMUJFWSA-N
XLogP3.08
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 53.08
H-Bond Donors ≤ 51
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
N-cyclopropyl-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 43397740
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 7148774
(3-amino-3-oxopropyl) 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 18284930
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 7148792
[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 18226852
N-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 139638246
[2-(1-adamantylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 4299354
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 7175615
cyclohexyl 2-(4-methyl-2-nitroanilino)acetate
CID 133389893
3-cyclopentyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]propanehydrazide
CID 29409246
[2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 4673786

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-oxocyclohexyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate?
The IUPAC name of [(1R)-2-oxocyclohexyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate (CID 7148784) is [(1R)-2-oxocyclohexyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate.
What is the SMILES notation for [(1R)-2-oxocyclohexyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate?
The canonical SMILES for [(1R)-2-oxocyclohexyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate is O=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])O[C@@H]1CCCCC1=O.
What is the InChIKey of [(1R)-2-oxocyclohexyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate?
The InChIKey is MLOLTUQGLOOOFS-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H15F3N2O5/c16-15(17,18)9-5-6-10(11(7-9)20(23)24)19-8-14(22)25-13-4-2-1-3-12(13)21/h5-7,13,19H,1-4,8H2/t13-/m1/s1.
What are the key properties of [(1R)-2-oxocyclohexyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate?
[(1R)-2-oxocyclohexyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate has a molecular weight of 360.29 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-oxocyclohexyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate is sourced from PubChem (CID 7148784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).