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

C11H11BrFNO4 — CID 55246136

IUPAC2-[(3-bromo-4-fluorophenyl)methyl-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C11H11BrFNO4/c12-8-3-7(1-2-9(8)13)4-14(5-10(15)16)6-11(17)18/h1-3H,4-6H2,(H,15,16)(H,17,18)
InChIKeyWTRIVCLQFWAPAY-UHFFFAOYSA-N
MW320.11 g/mol
LogP1.56
Rot. Bonds6

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

2-[(3-bromo-4-fluorophenyl)methyl-(carboxymethyl)amino]acetic acid (PubChem CID 55246136) has the molecular formula C11H11BrFNO4 and a molecular weight of 320.11 g/mol. Its IUPAC name is 2-[(3-bromo-4-fluorophenyl)methyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-bromo-4-fluorophenyl)methyl-(carboxymethyl)amino]acetic acid
PubChem CID55246136
Molecular FormulaC11H11BrFNO4
Molecular Weight320.11 g/mol
Exact Mass318.99
IUPAC Name2-[(3-bromo-4-fluorophenyl)methyl-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C11H11BrFNO4/c12-8-3-7(1-2-9(8)13)4-14(5-10(15)16)6-11(17)18/h1-3H,4-6H2,(H,15,16)(H,17,18)
InChIKeyWTRIVCLQFWAPAY-UHFFFAOYSA-N
XLogP1.56
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.11
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(3-bromo-4-fluorophenyl)methyl-(carboxymethyl)amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[carboxymethyl-[(3,4-difluorophenyl)methyl]amino]acetic acid
CID 65065447
2-[(3-bromo-4-fluorophenyl)methyl-ethylamino]-N-methylacetamide
CID 61067005
2-[(3-bromo-2,6-difluorophenyl)methyl-(carboxymethyl)amino]acetic acid
CID 114165830
2-[(4-bromo-3-fluorophenyl)methyl-(2-methoxyethyl)amino]acetic acid
CID 81441647
2-[ethyl-[(4-fluoro-3-methylphenyl)methyl]amino]acetic acid
CID 65063229
2-[(3-bromo-4-methylphenyl)methyl-propylamino]acetic acid
CID 105403617
methyl 2-[(3-bromo-4-fluorophenyl)methyl-methylamino]acetate
CID 61067990
2-[(3-chloro-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425991
N'-[(3-bromo-4-fluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
CID 102996193
2-[(3-fluoro-4-methylphenyl)methyl-propylamino]acetic acid
CID 65064590
2-[carboxymethyl-[(5-chloro-2-fluorophenyl)methyl]amino]acetic acid
CID 114866921
2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]acetic acid
CID 106264703

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-fluorophenyl)methyl-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[(3-bromo-4-fluorophenyl)methyl-(carboxymethyl)amino]acetic acid (CID 55246136) is 2-[(3-bromo-4-fluorophenyl)methyl-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-bromo-4-fluorophenyl)methyl-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[(3-bromo-4-fluorophenyl)methyl-(carboxymethyl)amino]acetic acid is O=C(O)CN(CC(=O)O)Cc1ccc(F)c(Br)c1.
What is the InChIKey of 2-[(3-bromo-4-fluorophenyl)methyl-(carboxymethyl)amino]acetic acid?
The InChIKey is WTRIVCLQFWAPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO4/c12-8-3-7(1-2-9(8)13)4-14(5-10(15)16)6-11(17)18/h1-3H,4-6H2,(H,15,16)(H,17,18).
What are the key properties of 2-[(3-bromo-4-fluorophenyl)methyl-(carboxymethyl)amino]acetic acid?
2-[(3-bromo-4-fluorophenyl)methyl-(carboxymethyl)amino]acetic acid has a molecular weight of 320.11 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-fluorophenyl)methyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 55246136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).