[1-(ethylamino)-1-oxopropan-2-yl] 5-amino-2-bromo-4-fluorobenzoate

C12H14BrFN2O3 — CID 55118575

IUPAC[1-(ethylamino)-1-oxopropan-2-yl] 5-amino-2-bromo-4-fluorobenzoate
SMILESCCNC(=O)C(C)OC(=O)c1cc(N)c(F)cc1Br
InChIInChI=1S/C12H14BrFN2O3/c1-3-16-11(17)6(2)19-12(18)7-4-10(15)9(14)5-8(7)13/h4-6H,3,15H2,1-2H3,(H,16,17)
InChIKeyRJSDRRCDSCODTF-UHFFFAOYSA-N
MW333.16 g/mol
LogP1.85
Rot. Bonds4

About [1-(ethylamino)-1-oxopropan-2-yl] 5-amino-2-bromo-4-fluorobenzoate

[1-(ethylamino)-1-oxopropan-2-yl] 5-amino-2-bromo-4-fluorobenzoate (PubChem CID 55118575) has the molecular formula C12H14BrFN2O3 and a molecular weight of 333.16 g/mol. Its IUPAC name is [1-(ethylamino)-1-oxopropan-2-yl] 5-amino-2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name[1-(ethylamino)-1-oxopropan-2-yl] 5-amino-2-bromo-4-fluorobenzoate
PubChem CID55118575
Molecular FormulaC12H14BrFN2O3
Molecular Weight333.16 g/mol
Exact Mass332.02
IUPAC Name[1-(ethylamino)-1-oxopropan-2-yl] 5-amino-2-bromo-4-fluorobenzoate
SMILESCCNC(=O)C(C)OC(=O)c1cc(N)c(F)cc1Br
InChIInChI=1S/C12H14BrFN2O3/c1-3-16-11(17)6(2)19-12(18)7-4-10(15)9(14)5-8(7)13/h4-6H,3,15H2,1-2H3,(H,16,17)
InChIKeyRJSDRRCDSCODTF-UHFFFAOYSA-N
XLogP1.85
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.16
LogP ≤ 51.85
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 [1-(ethylamino)-1-oxopropan-2-yl] 5-amino-2-bromo-4-fluorobenzoate?
The IUPAC name of [1-(ethylamino)-1-oxopropan-2-yl] 5-amino-2-bromo-4-fluorobenzoate (CID 55118575) is [1-(ethylamino)-1-oxopropan-2-yl] 5-amino-2-bromo-4-fluorobenzoate.
What is the SMILES notation for [1-(ethylamino)-1-oxopropan-2-yl] 5-amino-2-bromo-4-fluorobenzoate?
The canonical SMILES for [1-(ethylamino)-1-oxopropan-2-yl] 5-amino-2-bromo-4-fluorobenzoate is CCNC(=O)C(C)OC(=O)c1cc(N)c(F)cc1Br.
What is the InChIKey of [1-(ethylamino)-1-oxopropan-2-yl] 5-amino-2-bromo-4-fluorobenzoate?
The InChIKey is RJSDRRCDSCODTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O3/c1-3-16-11(17)6(2)19-12(18)7-4-10(15)9(14)5-8(7)13/h4-6H,3,15H2,1-2H3,(H,16,17).
What are the key properties of [1-(ethylamino)-1-oxopropan-2-yl] 5-amino-2-bromo-4-fluorobenzoate?
[1-(ethylamino)-1-oxopropan-2-yl] 5-amino-2-bromo-4-fluorobenzoate has a molecular weight of 333.16 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(ethylamino)-1-oxopropan-2-yl] 5-amino-2-bromo-4-fluorobenzoate is sourced from PubChem (CID 55118575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).