[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate

C13H14BrFN2O4 — CID 8987555

IUPAC[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
SMILESCN(C)C(=O)CNC(=O)COC(=O)c1cc(F)ccc1Br
InChIInChI=1S/C13H14BrFN2O4/c1-17(2)12(19)6-16-11(18)7-21-13(20)9-5-8(15)3-4-10(9)14/h3-5H,6-7H2,1-2H3,(H,16,18)
InChIKeyUAEBSKPZHWQPNO-UHFFFAOYSA-N
MW361.17 g/mol
LogP0.95
Rot. Bonds5

About [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate

[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate (PubChem CID 8987555) has the molecular formula C13H14BrFN2O4 and a molecular weight of 361.17 g/mol. Its IUPAC name is [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate.

Molecular Properties

Compound Name[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
PubChem CID8987555
Molecular FormulaC13H14BrFN2O4
Molecular Weight361.17 g/mol
Exact Mass360.01
IUPAC Name[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
SMILESCN(C)C(=O)CNC(=O)COC(=O)c1cc(F)ccc1Br
InChIInChI=1S/C13H14BrFN2O4/c1-17(2)12(19)6-16-11(18)7-21-13(20)9-5-8(15)3-4-10(9)14/h3-5H,6-7H2,1-2H3,(H,16,18)
InChIKeyUAEBSKPZHWQPNO-UHFFFAOYSA-N
XLogP0.95
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.17
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-N,N-dimethylacetamide
CID 8807867
[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromo-5-fluorobenzoate
CID 8987106
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8987534
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8987262
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 9203065
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8987050
[2-(3-methylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8986974
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 7500277
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 55404837
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 46611276
[2-(2-methoxyethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837378
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 55404838

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate?
The IUPAC name of [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate (CID 8987555) is [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate.
What is the SMILES notation for [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate?
The canonical SMILES for [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate is CN(C)C(=O)CNC(=O)COC(=O)c1cc(F)ccc1Br.
What is the InChIKey of [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate?
The InChIKey is UAEBSKPZHWQPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O4/c1-17(2)12(19)6-16-11(18)7-21-13(20)9-5-8(15)3-4-10(9)14/h3-5H,6-7H2,1-2H3,(H,16,18).
What are the key properties of [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate?
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate has a molecular weight of 361.17 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate is sourced from PubChem (CID 8987555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).