methyl 2-[(3-bromo-4-fluorobenzoyl)-methylamino]acetate

C11H11BrFNO3 — CID 103706657

IUPACmethyl 2-[(3-bromo-4-fluorobenzoyl)-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C11H11BrFNO3/c1-14(6-10(15)17-2)11(16)7-3-4-9(13)8(12)5-7/h3-5H,6H2,1-2H3
InChIKeyUNNYLUOAPAQXJM-UHFFFAOYSA-N
MW304.12 g/mol
LogP1.83
Rot. Bonds3

About methyl 2-[(3-bromo-4-fluorobenzoyl)-methylamino]acetate

methyl 2-[(3-bromo-4-fluorobenzoyl)-methylamino]acetate (PubChem CID 103706657) has the molecular formula C11H11BrFNO3 and a molecular weight of 304.12 g/mol. Its IUPAC name is methyl 2-[(3-bromo-4-fluorobenzoyl)-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-bromo-4-fluorobenzoyl)-methylamino]acetate
PubChem CID103706657
Molecular FormulaC11H11BrFNO3
Molecular Weight304.12 g/mol
Exact Mass302.99
IUPAC Namemethyl 2-[(3-bromo-4-fluorobenzoyl)-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C11H11BrFNO3/c1-14(6-10(15)17-2)11(16)7-3-4-9(13)8(12)5-7/h3-5H,6H2,1-2H3
InChIKeyUNNYLUOAPAQXJM-UHFFFAOYSA-N
XLogP1.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.12
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-fluoro-N-(2-methoxyethyl)-N-methylbenzamide
CID 103706992
N-(2-amino-2-sulfanylideneethyl)-3-bromo-4-fluoro-N-methylbenzamide
CID 107951195
3-bromo-N-[2-(tert-butylamino)-2-oxoethyl]-4-fluoro-N-methylbenzamide
CID 103706525
methyl 3-[(3-bromo-4-fluorobenzoyl)-methylamino]-2-methylpropanoate
CID 103707468
methyl 2-[(3-bromo-4-fluorophenyl)methyl-methylamino]acetate
CID 61067990
3-bromo-4-fluoro-N-[(2-fluorophenyl)methyl]-N-methylbenzamide
CID 103706385
3-bromo-4-fluoro-N-(5-hydroxypentyl)-N-methylbenzamide
CID 107300854
methyl 2-[(4-chloro-2-fluorobenzoyl)-methylamino]acetate
CID 43408243
3-bromo-4-fluoro-N-(4-methoxyphenyl)-N-methylbenzamide
CID 107952297
methyl 2-[(4-bromo-3-fluorobenzoyl)-propan-2-ylamino]acetate
CID 55133439
methyl 2-[(3-chloro-4-methylbenzoyl)-methylamino]acetate
CID 63194919
methyl 2-[(4-hydroxy-3-methoxybenzoyl)-methylamino]acetate
CID 110465943

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-bromo-4-fluorobenzoyl)-methylamino]acetate?
The IUPAC name of methyl 2-[(3-bromo-4-fluorobenzoyl)-methylamino]acetate (CID 103706657) is methyl 2-[(3-bromo-4-fluorobenzoyl)-methylamino]acetate.
What is the SMILES notation for methyl 2-[(3-bromo-4-fluorobenzoyl)-methylamino]acetate?
The canonical SMILES for methyl 2-[(3-bromo-4-fluorobenzoyl)-methylamino]acetate is COC(=O)CN(C)C(=O)c1ccc(F)c(Br)c1.
What is the InChIKey of methyl 2-[(3-bromo-4-fluorobenzoyl)-methylamino]acetate?
The InChIKey is UNNYLUOAPAQXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO3/c1-14(6-10(15)17-2)11(16)7-3-4-9(13)8(12)5-7/h3-5H,6H2,1-2H3.
What are the key properties of methyl 2-[(3-bromo-4-fluorobenzoyl)-methylamino]acetate?
methyl 2-[(3-bromo-4-fluorobenzoyl)-methylamino]acetate has a molecular weight of 304.12 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-bromo-4-fluorobenzoyl)-methylamino]acetate is sourced from PubChem (CID 103706657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).