[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-amino-5-bromobenzoate

C11H10BrF3N2O3 — CID 7149189

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-amino-5-bromobenzoate
SMILESNc1ccc(Br)cc1C(=O)OCC(=O)NCC(F)(F)F
InChIInChI=1S/C11H10BrF3N2O3/c12-6-1-2-8(16)7(3-6)10(19)20-4-9(18)17-5-11(13,14)15/h1-3H,4-5,16H2,(H,17,18)
InChIKeyYGMBCEYOHZWHOH-UHFFFAOYSA-N
MW355.11 g/mol
LogP1.87
Rot. Bonds4

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-amino-5-bromobenzoate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-amino-5-bromobenzoate (PubChem CID 7149189) has the molecular formula C11H10BrF3N2O3 and a molecular weight of 355.11 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-amino-5-bromobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-amino-5-bromobenzoate
PubChem CID7149189
Molecular FormulaC11H10BrF3N2O3
Molecular Weight355.11 g/mol
Exact Mass353.98
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-amino-5-bromobenzoate
SMILESNc1ccc(Br)cc1C(=O)OCC(=O)NCC(F)(F)F
InChIInChI=1S/C11H10BrF3N2O3/c12-6-1-2-8(16)7(3-6)10(19)20-4-9(18)17-5-11(13,14)15/h1-3H,4-5,16H2,(H,17,18)
InChIKeyYGMBCEYOHZWHOH-UHFFFAOYSA-N
XLogP1.87
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.11
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-(butylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149205
[2-(3-methylbutylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149206
[2-oxo-2-(pentylamino)ethyl] 2-amino-5-bromobenzoate
CID 8808804
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149238
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149328
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-amino-4-chlorobenzoate
CID 2571549
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149171
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] naphthalene-1-carboxylate
CID 2445194
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(methylamino)benzoate
CID 2542769
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,3-dichlorobenzoate
CID 2446620
[2-(3-acetamidoanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149168
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,4-dimethoxybenzoate
CID 2436819

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-amino-5-bromobenzoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-amino-5-bromobenzoate (CID 7149189) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-amino-5-bromobenzoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-amino-5-bromobenzoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-amino-5-bromobenzoate is Nc1ccc(Br)cc1C(=O)OCC(=O)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-amino-5-bromobenzoate?
The InChIKey is YGMBCEYOHZWHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3N2O3/c12-6-1-2-8(16)7(3-6)10(19)20-4-9(18)17-5-11(13,14)15/h1-3H,4-5,16H2,(H,17,18).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-amino-5-bromobenzoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-amino-5-bromobenzoate has a molecular weight of 355.11 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-amino-5-bromobenzoate is sourced from PubChem (CID 7149189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).