2-[(4-bromo-3-fluorophenyl)methyl-(2-methoxyethyl)amino]acetic acid

C12H15BrFNO3 — CID 81441647

IUPAC2-[(4-bromo-3-fluorophenyl)methyl-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)Cc1ccc(Br)c(F)c1
InChIInChI=1S/C12H15BrFNO3/c1-18-5-4-15(8-12(16)17)7-9-2-3-10(13)11(14)6-9/h2-3,6H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyRPBQMUIURRXZBX-UHFFFAOYSA-N
MW320.16 g/mol
LogP2.12
Rot. Bonds7

About 2-[(4-bromo-3-fluorophenyl)methyl-(2-methoxyethyl)amino]acetic acid

2-[(4-bromo-3-fluorophenyl)methyl-(2-methoxyethyl)amino]acetic acid (PubChem CID 81441647) has the molecular formula C12H15BrFNO3 and a molecular weight of 320.16 g/mol. Its IUPAC name is 2-[(4-bromo-3-fluorophenyl)methyl-(2-methoxyethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-3-fluorophenyl)methyl-(2-methoxyethyl)amino]acetic acid
PubChem CID81441647
Molecular FormulaC12H15BrFNO3
Molecular Weight320.16 g/mol
Exact Mass319.02
IUPAC Name2-[(4-bromo-3-fluorophenyl)methyl-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)Cc1ccc(Br)c(F)c1
InChIInChI=1S/C12H15BrFNO3/c1-18-5-4-15(8-12(16)17)7-9-2-3-10(13)11(14)6-9/h2-3,6H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyRPBQMUIURRXZBX-UHFFFAOYSA-N
XLogP2.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.16
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-bromo-3-fluorophenyl)acetyl]-(2-methoxyethyl)amino]acetic acid
CID 120516212
2-[2-methoxyethyl-[(4-methylphenyl)methyl]amino]acetic acid
CID 54968853
2-[(3-bromo-4-fluorophenyl)methyl-(carboxymethyl)amino]acetic acid
CID 55246136
2-[(4-tert-butylphenyl)methyl-(2-methoxyethyl)amino]acetic acid
CID 39379496
2-[carboxymethyl-[(3,4-difluorophenyl)methyl]amino]acetic acid
CID 65065447
2-[(3-fluoro-4-methylphenyl)methyl-propylamino]acetic acid
CID 65064590
2-[(4-hydroxy-3,5-dimethylphenyl)methyl-(2-methoxyethyl)amino]acetic acid
CID 65067154
4-[[ethyl(2-methoxyethyl)amino]methyl]-2-fluorophenol
CID 107694004
2-[(4,5-dibromothiophen-2-yl)methyl-(2-methoxyethyl)amino]acetic acid
CID 102845098
2-[(5-fluoro-2-hydroxyphenyl)methyl-(2-methoxyethyl)amino]acetic acid
CID 107701809
2-[[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]-(2-methoxyethyl)amino]acetic acid
CID 91645749
2-[2-methoxyethyl-[(1-methyl-2,3-dihydroindol-5-yl)methyl]amino]acetic acid
CID 65067451

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-fluorophenyl)methyl-(2-methoxyethyl)amino]acetic acid?
The IUPAC name of 2-[(4-bromo-3-fluorophenyl)methyl-(2-methoxyethyl)amino]acetic acid (CID 81441647) is 2-[(4-bromo-3-fluorophenyl)methyl-(2-methoxyethyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-3-fluorophenyl)methyl-(2-methoxyethyl)amino]acetic acid?
The canonical SMILES for 2-[(4-bromo-3-fluorophenyl)methyl-(2-methoxyethyl)amino]acetic acid is COCCN(CC(=O)O)Cc1ccc(Br)c(F)c1.
What is the InChIKey of 2-[(4-bromo-3-fluorophenyl)methyl-(2-methoxyethyl)amino]acetic acid?
The InChIKey is RPBQMUIURRXZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO3/c1-18-5-4-15(8-12(16)17)7-9-2-3-10(13)11(14)6-9/h2-3,6H,4-5,7-8H2,1H3,(H,16,17).
What are the key properties of 2-[(4-bromo-3-fluorophenyl)methyl-(2-methoxyethyl)amino]acetic acid?
2-[(4-bromo-3-fluorophenyl)methyl-(2-methoxyethyl)amino]acetic acid has a molecular weight of 320.16 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-fluorophenyl)methyl-(2-methoxyethyl)amino]acetic acid is sourced from PubChem (CID 81441647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).