[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-amino-4-nitrobenzoate

C16H12F3N3O5 — CID 7149101

IUPAC[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-amino-4-nitrobenzoate
SMILESNc1cc([N+](=O)[O-])ccc1C(=O)OCC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H12F3N3O5/c17-16(18,19)9-1-3-10(4-2-9)21-14(23)8-27-15(24)12-6-5-11(22(25)26)7-13(12)20/h1-7H,8,20H2,(H,21,23)
InChIKeyPYPPRELZFCRUGM-UHFFFAOYSA-N
MW383.28 g/mol
LogP2.99
Rot. Bonds5

About [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-amino-4-nitrobenzoate

[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-amino-4-nitrobenzoate (PubChem CID 7149101) has the molecular formula C16H12F3N3O5 and a molecular weight of 383.28 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-amino-4-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-amino-4-nitrobenzoate
PubChem CID7149101
Molecular FormulaC16H12F3N3O5
Molecular Weight383.28 g/mol
Exact Mass383.07
IUPAC Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-amino-4-nitrobenzoate
SMILESNc1cc([N+](=O)[O-])ccc1C(=O)OCC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H12F3N3O5/c17-16(18,19)9-1-3-10(4-2-9)21-14(23)8-27-15(24)12-6-5-11(22(25)26)7-13(12)20/h1-7H,8,20H2,(H,21,23)
InChIKeyPYPPRELZFCRUGM-UHFFFAOYSA-N
XLogP2.99
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.28
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149076
(2-anilino-2-oxoethyl) 2-amino-4-nitrobenzoate
CID 7149074
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149020
[2-(4-nitroanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 5080642
[2-(4-butylanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149114
[2-(4-fluoroanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990288
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149110
[2-(4-bromoanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616550
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 5-nitrofuran-2-carboxylate
CID 4851597
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 40631105
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-chloro-3-nitrobenzoate
CID 7768132
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752228

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-amino-4-nitrobenzoate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-amino-4-nitrobenzoate (CID 7149101) is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-amino-4-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-amino-4-nitrobenzoate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-amino-4-nitrobenzoate is Nc1cc([N+](=O)[O-])ccc1C(=O)OCC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-amino-4-nitrobenzoate?
The InChIKey is PYPPRELZFCRUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O5/c17-16(18,19)9-1-3-10(4-2-9)21-14(23)8-27-15(24)12-6-5-11(22(25)26)7-13(12)20/h1-7H,8,20H2,(H,21,23).
What are the key properties of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-amino-4-nitrobenzoate?
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-amino-4-nitrobenzoate has a molecular weight of 383.28 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-amino-4-nitrobenzoate is sourced from PubChem (CID 7149101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).