2-[(3-bromo-2-fluorobenzoyl)-(2-methoxyethyl)amino]acetic acid

C12H13BrFNO4 — CID 107949094

IUPAC2-[(3-bromo-2-fluorobenzoyl)-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)C(=O)c1cccc(Br)c1F
InChIInChI=1S/C12H13BrFNO4/c1-19-6-5-15(7-10(16)17)12(18)8-3-2-4-9(13)11(8)14/h2-4H,5-7H2,1H3,(H,16,17)
InChIKeyGDNKOWUFZJVUPR-UHFFFAOYSA-N
MW334.14 g/mol
LogP1.76
Rot. Bonds6

About 2-[(3-bromo-2-fluorobenzoyl)-(2-methoxyethyl)amino]acetic acid

2-[(3-bromo-2-fluorobenzoyl)-(2-methoxyethyl)amino]acetic acid (PubChem CID 107949094) has the molecular formula C12H13BrFNO4 and a molecular weight of 334.14 g/mol. Its IUPAC name is 2-[(3-bromo-2-fluorobenzoyl)-(2-methoxyethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-bromo-2-fluorobenzoyl)-(2-methoxyethyl)amino]acetic acid
PubChem CID107949094
Molecular FormulaC12H13BrFNO4
Molecular Weight334.14 g/mol
Exact Mass333.00
IUPAC Name2-[(3-bromo-2-fluorobenzoyl)-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)C(=O)c1cccc(Br)c1F
InChIInChI=1S/C12H13BrFNO4/c1-19-6-5-15(7-10(16)17)12(18)8-3-2-4-9(13)11(8)14/h2-4H,5-7H2,1H3,(H,16,17)
InChIKeyGDNKOWUFZJVUPR-UHFFFAOYSA-N
XLogP1.76
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.14
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-difluoro-N,N-bis(2-methoxyethyl)benzamide
CID 62661170
2-[(4-bromo-2,5-dimethylbenzoyl)-(2-methoxyethyl)amino]acetic acid
CID 120516157
2-[(3-bromopyridine-4-carbonyl)-(2-methoxyethyl)amino]acetic acid
CID 120516189
ethyl 2-[(2,3-difluorobenzoyl)-(2-methoxyethyl)amino]acetate
CID 60620709
2-bromo-N-(2-hydroxyethyl)-N-(2-methoxyethyl)benzamide
CID 115772513
2-[(2-bromobenzoyl)-propylamino]acetic acid
CID 61011660
3-bromo-2-fluoro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methylbenzamide
CID 106547925
2-[(4-chloro-2,5-difluorobenzoyl)-(2-methoxyethyl)amino]acetic acid
CID 82782990
3-chloro-2-fluoro-N-(2-hydroxyethyl)-N-(2-methoxyethyl)benzamide
CID 115902215
2-[2-methoxyethyl-(4-methyl-1H-pyrrole-3-carbonyl)amino]acetic acid
CID 119189517
3-bromo-2-fluoro-N,N-dimethylbenzamide
CID 59375042
2-[(2-bromobenzoyl)-(carboxymethyl)amino]acetic acid
CID 63649912

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2-fluorobenzoyl)-(2-methoxyethyl)amino]acetic acid?
The IUPAC name of 2-[(3-bromo-2-fluorobenzoyl)-(2-methoxyethyl)amino]acetic acid (CID 107949094) is 2-[(3-bromo-2-fluorobenzoyl)-(2-methoxyethyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-bromo-2-fluorobenzoyl)-(2-methoxyethyl)amino]acetic acid?
The canonical SMILES for 2-[(3-bromo-2-fluorobenzoyl)-(2-methoxyethyl)amino]acetic acid is COCCN(CC(=O)O)C(=O)c1cccc(Br)c1F.
What is the InChIKey of 2-[(3-bromo-2-fluorobenzoyl)-(2-methoxyethyl)amino]acetic acid?
The InChIKey is GDNKOWUFZJVUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO4/c1-19-6-5-15(7-10(16)17)12(18)8-3-2-4-9(13)11(8)14/h2-4H,5-7H2,1H3,(H,16,17).
What are the key properties of 2-[(3-bromo-2-fluorobenzoyl)-(2-methoxyethyl)amino]acetic acid?
2-[(3-bromo-2-fluorobenzoyl)-(2-methoxyethyl)amino]acetic acid has a molecular weight of 334.14 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2-fluorobenzoyl)-(2-methoxyethyl)amino]acetic acid is sourced from PubChem (CID 107949094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).