[2-(diethylamino)-2-oxoethyl] 5-bromo-2-fluorobenzoate

C13H15BrFNO3 — CID 55338812

IUPAC[2-(diethylamino)-2-oxoethyl] 5-bromo-2-fluorobenzoate
SMILESCCN(CC)C(=O)COC(=O)c1cc(Br)ccc1F
InChIInChI=1S/C13H15BrFNO3/c1-3-16(4-2)12(17)8-19-13(18)10-7-9(14)5-6-11(10)15/h5-7H,3-4,8H2,1-2H3
InChIKeyIVEQWNADUHBWQI-UHFFFAOYSA-N
MW332.17 g/mol
LogP2.61
Rot. Bonds5

About [2-(diethylamino)-2-oxoethyl] 5-bromo-2-fluorobenzoate

[2-(diethylamino)-2-oxoethyl] 5-bromo-2-fluorobenzoate (PubChem CID 55338812) has the molecular formula C13H15BrFNO3 and a molecular weight of 332.17 g/mol. Its IUPAC name is [2-(diethylamino)-2-oxoethyl] 5-bromo-2-fluorobenzoate.

Molecular Properties

Compound Name[2-(diethylamino)-2-oxoethyl] 5-bromo-2-fluorobenzoate
PubChem CID55338812
Molecular FormulaC13H15BrFNO3
Molecular Weight332.17 g/mol
Exact Mass331.02
IUPAC Name[2-(diethylamino)-2-oxoethyl] 5-bromo-2-fluorobenzoate
SMILESCCN(CC)C(=O)COC(=O)c1cc(Br)ccc1F
InChIInChI=1S/C13H15BrFNO3/c1-3-16(4-2)12(17)8-19-13(18)10-7-9(14)5-6-11(10)15/h5-7H,3-4,8H2,1-2H3
InChIKeyIVEQWNADUHBWQI-UHFFFAOYSA-N
XLogP2.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [2-(diethylamino)-2-oxoethyl] 5-bromo-2-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(diethylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate
CID 61317153
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 55315118
[2-(4-fluorophenyl)-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 55339020
[2-oxo-2-(pentylamino)ethyl] 5-bromo-2-fluorobenzoate
CID 55401451
[2-(4-methoxyphenyl)-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 8803581
[2-(diethylamino)-2-oxoethyl] 4-amino-3-fluorobenzoate
CID 55102737
5-bromo-N-ethyl-2-fluoro-N-(2-hydroxy-2-methylpropyl)benzamide
CID 79381321
ethyl 5-(4-bromophenoxy)-2-fluorobenzoate
CID 164893643
ethyl 1-[2-(5-bromo-2-fluorobenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 55339040
[2-(2,5-dimethylanilino)-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 8803682
2-(2-acetyl-4-bromo-6-fluorophenoxy)-N,N-diethylacetamide
CID 75520372

Frequently Asked Questions

What is the IUPAC name of [2-(diethylamino)-2-oxoethyl] 5-bromo-2-fluorobenzoate?
The IUPAC name of [2-(diethylamino)-2-oxoethyl] 5-bromo-2-fluorobenzoate (CID 55338812) is [2-(diethylamino)-2-oxoethyl] 5-bromo-2-fluorobenzoate.
What is the SMILES notation for [2-(diethylamino)-2-oxoethyl] 5-bromo-2-fluorobenzoate?
The canonical SMILES for [2-(diethylamino)-2-oxoethyl] 5-bromo-2-fluorobenzoate is CCN(CC)C(=O)COC(=O)c1cc(Br)ccc1F.
What is the InChIKey of [2-(diethylamino)-2-oxoethyl] 5-bromo-2-fluorobenzoate?
The InChIKey is IVEQWNADUHBWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO3/c1-3-16(4-2)12(17)8-19-13(18)10-7-9(14)5-6-11(10)15/h5-7H,3-4,8H2,1-2H3.
What are the key properties of [2-(diethylamino)-2-oxoethyl] 5-bromo-2-fluorobenzoate?
[2-(diethylamino)-2-oxoethyl] 5-bromo-2-fluorobenzoate has a molecular weight of 332.17 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethylamino)-2-oxoethyl] 5-bromo-2-fluorobenzoate is sourced from PubChem (CID 55338812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).