[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-aminobenzoate

C15H12BrFN2O3 — CID 1006913

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-aminobenzoate
SMILESNc1ccccc1C(=O)OCC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C15H12BrFN2O3/c16-9-5-6-13(11(17)7-9)19-14(20)8-22-15(21)10-3-1-2-4-12(10)18/h1-7H,8,18H2,(H,19,20)
InChIKeyKMKGLMDJPQLHNR-UHFFFAOYSA-N
MW367.17 g/mol
LogP2.97
Rot. Bonds4

About [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-aminobenzoate

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-aminobenzoate (PubChem CID 1006913) has the molecular formula C15H12BrFN2O3 and a molecular weight of 367.17 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-aminobenzoate.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-aminobenzoate
PubChem CID1006913
Molecular FormulaC15H12BrFN2O3
Molecular Weight367.17 g/mol
Exact Mass366.00
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-aminobenzoate
SMILESNc1ccccc1C(=O)OCC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C15H12BrFN2O3/c16-9-5-6-13(11(17)7-9)19-14(20)8-22-15(21)10-3-1-2-4-12(10)18/h1-7H,8,18H2,(H,19,20)
InChIKeyKMKGLMDJPQLHNR-UHFFFAOYSA-N
XLogP2.97
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.17
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-aminobenzoate?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-aminobenzoate (CID 1006913) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-aminobenzoate.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-aminobenzoate?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-aminobenzoate is Nc1ccccc1C(=O)OCC(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-aminobenzoate?
The InChIKey is KMKGLMDJPQLHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2O3/c16-9-5-6-13(11(17)7-9)19-14(20)8-22-15(21)10-3-1-2-4-12(10)18/h1-7H,8,18H2,(H,19,20).
What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-aminobenzoate?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-aminobenzoate has a molecular weight of 367.17 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-aminobenzoate is sourced from PubChem (CID 1006913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).