ethyl 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetate

C12H13F3N2O4 — CID 23255854

IUPACethyl 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetate
SMILESCCOC(=O)CN(C)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13F3N2O4/c1-3-21-11(18)7-16(2)9-5-4-8(12(13,14)15)6-10(9)17(19)20/h4-6H,3,7H2,1-2H3
InChIKeyBCQYGAXXCJATKW-UHFFFAOYSA-N
MW306.24 g/mol
LogP2.61
Rot. Bonds5

About ethyl 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetate

ethyl 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetate (PubChem CID 23255854) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is ethyl 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetate
PubChem CID23255854
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Nameethyl 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetate
SMILESCCOC(=O)CN(C)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13F3N2O4/c1-3-21-11(18)7-16(2)9-5-4-8(12(13,14)15)6-10(9)17(19)20/h4-6H,3,7H2,1-2H3
InChIKeyBCQYGAXXCJATKW-UHFFFAOYSA-N
XLogP2.61
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 52.61
H-Bond Donors ≤ 50
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

ethyl 2-(4-methoxy-N-methyl-2-nitroanilino)acetate
CID 62006592
ethyl 2-[2-chloro-N-methyl-4-(trifluoromethyl)anilino]acetate
CID 91410981
3-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid
CID 60987310
ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2916371
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
ethyl 2-(5-cyano-N-methyl-2-nitroanilino)acetate
CID 104714079
2-methyl-2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid
CID 62818914
ethyl 2-(N-ethyl-4-fluoro-2-nitroanilino)acetate
CID 62005884
diethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate
CID 54118611
ethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoate
CID 11461383
ethyl 3-(4-carbamoyl-N-methyl-2-nitroanilino)propanoate
CID 62007159
ethyl 2-[N-(difluoromethyl)-4-fluoro-2-nitroanilino]acetate
CID 75492676

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetate?
The IUPAC name of ethyl 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetate (CID 23255854) is ethyl 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetate.
What is the SMILES notation for ethyl 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetate?
The canonical SMILES for ethyl 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetate is CCOC(=O)CN(C)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetate?
The InChIKey is BCQYGAXXCJATKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-3-21-11(18)7-16(2)9-5-4-8(12(13,14)15)6-10(9)17(19)20/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetate?
ethyl 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetate has a molecular weight of 306.24 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetate is sourced from PubChem (CID 23255854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).