[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate

C18H15F3N2O6 — CID 7588581

IUPAC[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate
SMILESCOCc1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1
InChIInChI=1S/C18H15F3N2O6/c1-28-9-11-2-4-12(5-3-11)17(25)29-10-16(24)22-15-7-6-13(23(26)27)8-14(15)18(19,20)21/h2-8H,9-10H2,1H3,(H,22,24)
InChIKeyDUWPVIVDRFCSTO-UHFFFAOYSA-N
MW412.32 g/mol
LogP3.56
Rot. Bonds7

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

[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate (PubChem CID 7588581) has the molecular formula C18H15F3N2O6 and a molecular weight of 412.32 g/mol. Its IUPAC name is [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate.

Molecular Properties

Compound Name[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate
PubChem CID7588581
Molecular FormulaC18H15F3N2O6
Molecular Weight412.32 g/mol
Exact Mass412.09
IUPAC Name[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate
SMILESCOCc1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1
InChIInChI=1S/C18H15F3N2O6/c1-28-9-11-2-4-12(5-3-11)17(25)29-10-16(24)22-15-7-6-13(23(26)27)8-14(15)18(19,20)21/h2-8H,9-10H2,1H3,(H,22,24)
InChIKeyDUWPVIVDRFCSTO-UHFFFAOYSA-N
XLogP3.56
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 53.56
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

[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] propanoate
CID 7851443
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 55317641
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] butanoate
CID 7796971
1-O-methyl 4-O-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 18085476
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] 4-methylpentanoate
CID 7848416
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9064816
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 18280294
4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 41089233
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-methoxybenzoate
CID 7861709
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 7373392
2-cyano-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 83342973

Frequently Asked Questions

What is the IUPAC name of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate?
The IUPAC name of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate (CID 7588581) is [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate.
What is the SMILES notation for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate?
The canonical SMILES for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate is COCc1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1.
What is the InChIKey of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate?
The InChIKey is DUWPVIVDRFCSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O6/c1-28-9-11-2-4-12(5-3-11)17(25)29-10-16(24)22-15-7-6-13(23(26)27)8-14(15)18(19,20)21/h2-8H,9-10H2,1H3,(H,22,24).
What are the key properties of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate?
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate has a molecular weight of 412.32 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate is sourced from PubChem (CID 7588581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).