[2-(2,5-difluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate

C15H11BrF2N2O3 — CID 7149171

IUPAC[2-(2,5-difluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
SMILESNc1ccc(Br)cc1C(=O)OCC(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C15H11BrF2N2O3/c16-8-1-4-12(19)10(5-8)15(22)23-7-14(21)20-13-6-9(17)2-3-11(13)18/h1-6H,7,19H2,(H,20,21)
InChIKeyYXZJWDOKODYHMI-UHFFFAOYSA-N
MW385.16 g/mol
LogP3.11
Rot. Bonds4

About [2-(2,5-difluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate

[2-(2,5-difluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate (PubChem CID 7149171) has the molecular formula C15H11BrF2N2O3 and a molecular weight of 385.16 g/mol. Its IUPAC name is [2-(2,5-difluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate.

Molecular Properties

Compound Name[2-(2,5-difluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
PubChem CID7149171
Molecular FormulaC15H11BrF2N2O3
Molecular Weight385.16 g/mol
Exact Mass383.99
IUPAC Name[2-(2,5-difluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
SMILESNc1ccc(Br)cc1C(=O)OCC(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C15H11BrF2N2O3/c16-8-1-4-12(19)10(5-8)15(22)23-7-14(21)20-13-6-9(17)2-3-11(13)18/h1-6H,7,19H2,(H,20,21)
InChIKeyYXZJWDOKODYHMI-UHFFFAOYSA-N
XLogP3.11
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.16
LogP ≤ 53.11
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-(2,5-difluoroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387880
[2-(2,5-difluoroanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620176
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149287
N-(2-amino-5-fluorophenyl)-2-(5-bromo-2-fluorophenoxy)acetamide
CID 114671905
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-bromo-2-hydroxybenzoate
CID 16525414
[2-(2-methylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149309
[2-(2-fluoroanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 2630367
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864571
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149349
[2-(2-ethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149336
[2-(2-fluoroanilino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 7762622
[2-(2-ethoxyanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149321

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate?
The IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate (CID 7149171) is [2-(2,5-difluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate.
What is the SMILES notation for [2-(2,5-difluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate?
The canonical SMILES for [2-(2,5-difluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate is Nc1ccc(Br)cc1C(=O)OCC(=O)Nc1cc(F)ccc1F.
What is the InChIKey of [2-(2,5-difluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate?
The InChIKey is YXZJWDOKODYHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF2N2O3/c16-8-1-4-12(19)10(5-8)15(22)23-7-14(21)20-13-6-9(17)2-3-11(13)18/h1-6H,7,19H2,(H,20,21).
What are the key properties of [2-(2,5-difluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate?
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate has a molecular weight of 385.16 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate is sourced from PubChem (CID 7149171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).