[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] butanoate

C13H13F3N2O5 — CID 7796971

IUPAC[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] butanoate
SMILESCCCC(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C13H13F3N2O5/c1-2-3-12(20)23-7-11(19)17-10-5-4-8(18(21)22)6-9(10)13(14,15)16/h4-6H,2-3,7H2,1H3,(H,17,19)
InChIKeyLMNYFEFAUIDRHX-UHFFFAOYSA-N
MW334.25 g/mol
LogP2.90
Rot. Bonds6

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

[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] butanoate (PubChem CID 7796971) has the molecular formula C13H13F3N2O5 and a molecular weight of 334.25 g/mol. Its IUPAC name is [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] butanoate.

Molecular Properties

Compound Name[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] butanoate
PubChem CID7796971
Molecular FormulaC13H13F3N2O5
Molecular Weight334.25 g/mol
Exact Mass334.08
IUPAC Name[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] butanoate
SMILESCCCC(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C13H13F3N2O5/c1-2-3-12(20)23-7-11(19)17-10-5-4-8(18(21)22)6-9(10)13(14,15)16/h4-6H,2-3,7H2,1H3,(H,17,19)
InChIKeyLMNYFEFAUIDRHX-UHFFFAOYSA-N
XLogP2.90
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] propanoate
CID 7851443
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-methylpentanoate
CID 7848416
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7266172
trans-[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 8004847
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 35975273
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2R)-2-phenylbutanoate
CID 7395085
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7588581
2-cyano-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 83342973
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 6164649
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 26058054
2,2,2-trifluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 18543314
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
CID 27774937

Frequently Asked Questions

What is the IUPAC name of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] butanoate?
The IUPAC name of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] butanoate (CID 7796971) is [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] butanoate.
What is the SMILES notation for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] butanoate?
The canonical SMILES for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] butanoate is CCCC(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] butanoate?
The InChIKey is LMNYFEFAUIDRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O5/c1-2-3-12(20)23-7-11(19)17-10-5-4-8(18(21)22)6-9(10)13(14,15)16/h4-6H,2-3,7H2,1H3,(H,17,19).
What are the key properties of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] butanoate?
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] butanoate has a molecular weight of 334.25 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] butanoate is sourced from PubChem (CID 7796971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).