[2-(2-methoxyethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate

C12H13BrFNO4 — CID 8837378

IUPAC[2-(2-methoxyethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
SMILESCOCCNC(=O)COC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C12H13BrFNO4/c1-18-5-4-15-11(16)7-19-12(17)9-3-2-8(14)6-10(9)13/h2-3,6H,4-5,7H2,1H3,(H,15,16)
InChIKeyOILLSKMEYWTCQF-UHFFFAOYSA-N
MW334.14 g/mol
LogP1.51
Rot. Bonds6

About [2-(2-methoxyethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate

[2-(2-methoxyethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate (PubChem CID 8837378) has the molecular formula C12H13BrFNO4 and a molecular weight of 334.14 g/mol. Its IUPAC name is [2-(2-methoxyethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name[2-(2-methoxyethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
PubChem CID8837378
Molecular FormulaC12H13BrFNO4
Molecular Weight334.14 g/mol
Exact Mass333.00
IUPAC Name[2-(2-methoxyethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
SMILESCOCCNC(=O)COC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C12H13BrFNO4/c1-18-5-4-15-11(16)7-19-12(17)9-3-2-8(14)6-10(9)13/h2-3,6H,4-5,7H2,1H3,(H,15,16)
InChIKeyOILLSKMEYWTCQF-UHFFFAOYSA-N
XLogP1.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.14
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromo-4-fluorobenzoate
CID 8837373
[2-(methylcarbamoylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 40704389
[2-(2-methoxyethylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620148
[2-(2-methoxyethylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 7365593
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 46826210
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837297
[2-(2-methoxyethylamino)-2-oxoethyl] 4-chloro-2-[(4-fluorobenzoyl)amino]benzoate
CID 9318757
2-bromo-5-fluoro-N-(2-methoxyethyl)benzamide
CID 24703783
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837303
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-bromo-4-fluorobenzoate
CID 8837401
[2-(2-methoxyethylamino)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2504659
2-ethoxyethyl 2-bromo-4-fluorobenzoate
CID 78832548

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate?
The IUPAC name of [2-(2-methoxyethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate (CID 8837378) is [2-(2-methoxyethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate.
What is the SMILES notation for [2-(2-methoxyethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate?
The canonical SMILES for [2-(2-methoxyethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate is COCCNC(=O)COC(=O)c1ccc(F)cc1Br.
What is the InChIKey of [2-(2-methoxyethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate?
The InChIKey is OILLSKMEYWTCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO4/c1-18-5-4-15-11(16)7-19-12(17)9-3-2-8(14)6-10(9)13/h2-3,6H,4-5,7H2,1H3,(H,15,16).
What are the key properties of [2-(2-methoxyethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate?
[2-(2-methoxyethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate has a molecular weight of 334.14 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate is sourced from PubChem (CID 8837378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).