[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate

C19H19BrFNO3 — CID 55404716

IUPAC[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
SMILESCC(C)N(Cc1ccccc1)C(=O)COC(=O)c1cc(F)ccc1Br
InChIInChI=1S/C19H19BrFNO3/c1-13(2)22(11-14-6-4-3-5-7-14)18(23)12-25-19(24)16-10-15(21)8-9-17(16)20/h3-10,13H,11-12H2,1-2H3
InChIKeyAHTWCEFARXMYKH-UHFFFAOYSA-N
MW408.27 g/mol
LogP4.18
Rot. Bonds6

About [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate

[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate (PubChem CID 55404716) has the molecular formula C19H19BrFNO3 and a molecular weight of 408.27 g/mol. Its IUPAC name is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate.

Molecular Properties

Compound Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
PubChem CID55404716
Molecular FormulaC19H19BrFNO3
Molecular Weight408.27 g/mol
Exact Mass407.05
IUPAC Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
SMILESCC(C)N(Cc1ccccc1)C(=O)COC(=O)c1cc(F)ccc1Br
InChIInChI=1S/C19H19BrFNO3/c1-13(2)22(11-14-6-4-3-5-7-14)18(23)12-25-19(24)16-10-15(21)8-9-17(16)20/h3-10,13H,11-12H2,1-2H3
InChIKeyAHTWCEFARXMYKH-UHFFFAOYSA-N
XLogP4.18
TPSA46.61 Ų
H-Bond Donors
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 ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 18203691
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2620401
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785504
[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromo-5-fluorobenzoate
CID 8987106
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 55404837
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2498205
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-phenoxybenzoate
CID 2511443
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 55404838
[2-(dibenzylamino)-2-oxoethyl] 2,4-difluorobenzoate
CID 23988753
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 42986162
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8987262
(3-fluorophenyl)methyl 2-bromo-5-fluorobenzoate
CID 55404850

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate?
The IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate (CID 55404716) is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate.
What is the SMILES notation for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate?
The canonical SMILES for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate is CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1cc(F)ccc1Br.
What is the InChIKey of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate?
The InChIKey is AHTWCEFARXMYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFNO3/c1-13(2)22(11-14-6-4-3-5-7-14)18(23)12-25-19(24)16-10-15(21)8-9-17(16)20/h3-10,13H,11-12H2,1-2H3.
What are the key properties of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate?
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate has a molecular weight of 408.27 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate is sourced from PubChem (CID 55404716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).