[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate

C19H19BrFNO3 — CID 46826214

IUPAC[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
SMILESCCc1ccc(C(C)NC(=O)COC(=O)c2ccc(F)cc2Br)cc1
InChIInChI=1S/C19H19BrFNO3/c1-3-13-4-6-14(7-5-13)12(2)22-18(23)11-25-19(24)16-9-8-15(21)10-17(16)20/h4-10,12H,3,11H2,1-2H3,(H,22,23)
InChIKeyUMEIVFMQFXNAHW-UHFFFAOYSA-N
MW408.27 g/mol
LogP4.18
Rot. Bonds6

About [2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate

[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate (PubChem CID 46826214) has the molecular formula C19H19BrFNO3 and a molecular weight of 408.27 g/mol. Its IUPAC name is [2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
PubChem CID46826214
Molecular FormulaC19H19BrFNO3
Molecular Weight408.27 g/mol
Exact Mass407.05
IUPAC Name[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
SMILESCCc1ccc(C(C)NC(=O)COC(=O)c2ccc(F)cc2Br)cc1
InChIInChI=1S/C19H19BrFNO3/c1-3-13-4-6-14(7-5-13)12(2)22-18(23)11-25-19(24)16-9-8-15(21)10-17(16)20/h4-10,12H,3,11H2,1-2H3,(H,22,23)
InChIKeyUMEIVFMQFXNAHW-UHFFFAOYSA-N
XLogP4.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.27
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate
CID 7775245
[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromo-4-fluorobenzoate
CID 8837373
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 46826210
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,4-difluorobenzoate
CID 7764132
2-(4-ethylphenoxy)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 26561037
2-(4-ethylphenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 26561038
[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromo-5-fluorobenzoate
CID 8987106
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7868318
[2-(methylcarbamoylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 40704389
2-bromo-N-[1-(4-ethylphenyl)-2-methylpropyl]-4-fluorobenzamide
CID 16563664
2-(2-bromophenoxy)-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 17326940
[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 4-ethylbenzoate
CID 95181161

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate?
The IUPAC name of [2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate (CID 46826214) is [2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate.
What is the SMILES notation for [2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate?
The canonical SMILES for [2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate is CCc1ccc(C(C)NC(=O)COC(=O)c2ccc(F)cc2Br)cc1.
What is the InChIKey of [2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate?
The InChIKey is UMEIVFMQFXNAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFNO3/c1-3-13-4-6-14(7-5-13)12(2)22-18(23)11-25-19(24)16-9-8-15(21)10-17(16)20/h4-10,12H,3,11H2,1-2H3,(H,22,23).
What are the key properties of [2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate?
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate has a molecular weight of 408.27 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate is sourced from PubChem (CID 46826214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).