[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate

C18H12F3N3O5 — CID 4214652

IUPAC[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H12F3N3O5/c19-18(20,21)13-3-1-2-11(6-13)7-17(26)29-10-16(25)23-15-5-4-14(24(27)28)8-12(15)9-22/h1-6,8H,7,10H2,(H,23,25)
InChIKeyVOMYUUZYSDLCNE-UHFFFAOYSA-N
MW407.30 g/mol
LogP3.21
Rot. Bonds6

About [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate

[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate (PubChem CID 4214652) has the molecular formula C18H12F3N3O5 and a molecular weight of 407.30 g/mol. Its IUPAC name is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
PubChem CID4214652
Molecular FormulaC18H12F3N3O5
Molecular Weight407.30 g/mol
Exact Mass407.07
IUPAC Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H12F3N3O5/c19-18(20,21)13-3-1-2-11(6-13)7-17(26)29-10-16(25)23-15-5-4-14(24(27)28)8-12(15)9-22/h1-6,8H,7,10H2,(H,23,25)
InChIKeyVOMYUUZYSDLCNE-UHFFFAOYSA-N
XLogP3.21
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 53.21
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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Frequently Asked Questions

What is the IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate (CID 4214652) is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate is N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The InChIKey is VOMYUUZYSDLCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O5/c19-18(20,21)13-3-1-2-11(6-13)7-17(26)29-10-16(25)23-15-5-4-14(24(27)28)8-12(15)9-22/h1-6,8H,7,10H2,(H,23,25).
What are the key properties of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate has a molecular weight of 407.30 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 4214652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).