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

C18H14F3N3O6 — CID 3459947

IUPAC[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1
InChIInChI=1S/C18H14F3N3O6/c1-10(25)22-12-4-2-11(3-5-12)17(27)30-9-16(26)23-15-7-6-13(24(28)29)8-14(15)18(19,20)21/h2-8H,9H2,1H3,(H,22,25)(H,23,26)
InChIKeyMIVJWHYWYUQTTK-UHFFFAOYSA-N
MW425.32 g/mol
LogP3.37
Rot. Bonds6

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

[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-acetamidobenzoate (PubChem CID 3459947) has the molecular formula C18H14F3N3O6 and a molecular weight of 425.32 g/mol. Its IUPAC name is [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-acetamidobenzoate.

Molecular Properties

Compound Name[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-acetamidobenzoate
PubChem CID3459947
Molecular FormulaC18H14F3N3O6
Molecular Weight425.32 g/mol
Exact Mass425.08
IUPAC Name[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1
InChIInChI=1S/C18H14F3N3O6/c1-10(25)22-12-4-2-11(3-5-12)17(27)30-9-16(26)23-15-7-6-13(24(28)29)8-14(15)18(19,20)21/h2-8H,9H2,1H3,(H,22,25)(H,23,26)
InChIKeyMIVJWHYWYUQTTK-UHFFFAOYSA-N
XLogP3.37
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.32
LogP ≤ 53.37
H-Bond Donors ≤ 52
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-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-acetamidobenzoate?
The IUPAC name of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-acetamidobenzoate (CID 3459947) is [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-acetamidobenzoate.
What is the SMILES notation for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-acetamidobenzoate?
The canonical SMILES for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-acetamidobenzoate is CC(=O)Nc1ccc(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-acetamidobenzoate?
The InChIKey is MIVJWHYWYUQTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O6/c1-10(25)22-12-4-2-11(3-5-12)17(27)30-9-16(26)23-15-7-6-13(24(28)29)8-14(15)18(19,20)21/h2-8H,9H2,1H3,(H,22,25)(H,23,26).
What are the key properties of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-acetamidobenzoate?
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-acetamidobenzoate has a molecular weight of 425.32 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 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-acetamidobenzoate is sourced from PubChem (CID 3459947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).