[2-(2-nitroanilino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate

C18H15F3N4O7 — CID 4831651

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
SMILESCC(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H15F3N4O7/c1-10(22-13-7-6-11(18(19,20)21)8-15(13)25(30)31)17(27)32-9-16(26)23-12-4-2-3-5-14(12)24(28)29/h2-8,10,22H,9H2,1H3,(H,23,26)
InChIKeyMXSADMBAZFTGCB-UHFFFAOYSA-N
MW456.33 g/mol
LogP3.50
Rot. Bonds8

About [2-(2-nitroanilino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate

[2-(2-nitroanilino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate (PubChem CID 4831651) has the molecular formula C18H15F3N4O7 and a molecular weight of 456.33 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
PubChem CID4831651
Molecular FormulaC18H15F3N4O7
Molecular Weight456.33 g/mol
Exact Mass456.09
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
SMILESCC(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H15F3N4O7/c1-10(22-13-7-6-11(18(19,20)21)8-15(13)25(30)31)17(27)32-9-16(26)23-12-4-2-3-5-14(12)24(28)29/h2-8,10,22H,9H2,1H3,(H,23,26)
InChIKeyMXSADMBAZFTGCB-UHFFFAOYSA-N
XLogP3.50
TPSA153.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 3957200
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 25421348
[2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 3663688
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenoxypropanoate
CID 9139932
[2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 3249937
(2S)-2-[2-nitro-4-(trifluoromethyl)anilino]-N-phenylpropanamide
CID 7610238
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 51589551
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 7566864
(4-propanoylphenyl) (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 7611719
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 8011903
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7837741
3-[2-nitro-4-(trifluoromethyl)anilino]butanamide
CID 115647573

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate (CID 4831651) is [2-(2-nitroanilino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate is CC(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate?
The InChIKey is MXSADMBAZFTGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O7/c1-10(22-13-7-6-11(18(19,20)21)8-15(13)25(30)31)17(27)32-9-16(26)23-12-4-2-3-5-14(12)24(28)29/h2-8,10,22H,9H2,1H3,(H,23,26).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate?
[2-(2-nitroanilino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate has a molecular weight of 456.33 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate is sourced from PubChem (CID 4831651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).