2-[2-(5-bromo-2-fluorophenyl)ethylamino]butanedioic acid

C12H13BrFNO4 — CID 115144453

IUPAC2-[2-(5-bromo-2-fluorophenyl)ethylamino]butanedioic acid
SMILESO=C(O)CC(NCCc1cc(Br)ccc1F)C(=O)O
InChIInChI=1S/C12H13BrFNO4/c13-8-1-2-9(14)7(5-8)3-4-15-10(12(18)19)6-11(16)17/h1-2,5,10,15H,3-4,6H2,(H,16,17)(H,18,19)
InChIKeyOPAFMPDVGFGUGA-UHFFFAOYSA-N
MW334.14 g/mol
LogP1.65
Rot. Bonds7

About 2-[2-(5-bromo-2-fluorophenyl)ethylamino]butanedioic acid

2-[2-(5-bromo-2-fluorophenyl)ethylamino]butanedioic acid (PubChem CID 115144453) has the molecular formula C12H13BrFNO4 and a molecular weight of 334.14 g/mol. Its IUPAC name is 2-[2-(5-bromo-2-fluorophenyl)ethylamino]butanedioic acid.

Molecular Properties

Compound Name2-[2-(5-bromo-2-fluorophenyl)ethylamino]butanedioic acid
PubChem CID115144453
Molecular FormulaC12H13BrFNO4
Molecular Weight334.14 g/mol
Exact Mass333.00
IUPAC Name2-[2-(5-bromo-2-fluorophenyl)ethylamino]butanedioic acid
SMILESO=C(O)CC(NCCc1cc(Br)ccc1F)C(=O)O
InChIInChI=1S/C12H13BrFNO4/c13-8-1-2-9(14)7(5-8)3-4-15-10(12(18)19)6-11(16)17/h1-2,5,10,15H,3-4,6H2,(H,16,17)(H,18,19)
InChIKeyOPAFMPDVGFGUGA-UHFFFAOYSA-N
XLogP1.65
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.14
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(5-bromo-2-fluorophenyl)ethyl]propan-2-amine
CID 62548311
3-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-(methylamino)-3-oxopropanoic acid
CID 115189514
2-[2-(4-bromothiophen-2-yl)ethylamino]butanedioic acid
CID 115144452
2-[2-(5-bromo-2-fluorophenyl)ethylamino]acetamide
CID 20823780
ethyl N-[2-(5-bromo-2-fluorophenyl)ethyl]carbamate
CID 110792453
3-amino-4-[(5-bromo-2-fluorophenyl)methylamino]butanoic acid
CID 115241706
N'-[2-(5-bromo-2-fluorophenyl)ethyl]ethane-1,2-diamine
CID 115195477
3-amino-N-[2-(5-bromo-2-fluorophenyl)ethyl]butanamide;hydrochloride
CID 119745625
3-[(5-bromo-2-fluorophenyl)methylsulfanyl]butanoic acid
CID 66136471
2-[2-(5-bromo-2-fluorophenyl)ethylamino]propanenitrile
CID 115130446
3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]propanoic acid
CID 115005644
(3R)-3-[(5-bromo-2-fluorophenyl)methylamino]-3-thiophen-3-ylpropanoic acid
CID 99779420

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-2-fluorophenyl)ethylamino]butanedioic acid?
The IUPAC name of 2-[2-(5-bromo-2-fluorophenyl)ethylamino]butanedioic acid (CID 115144453) is 2-[2-(5-bromo-2-fluorophenyl)ethylamino]butanedioic acid.
What is the SMILES notation for 2-[2-(5-bromo-2-fluorophenyl)ethylamino]butanedioic acid?
The canonical SMILES for 2-[2-(5-bromo-2-fluorophenyl)ethylamino]butanedioic acid is O=C(O)CC(NCCc1cc(Br)ccc1F)C(=O)O.
What is the InChIKey of 2-[2-(5-bromo-2-fluorophenyl)ethylamino]butanedioic acid?
The InChIKey is OPAFMPDVGFGUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO4/c13-8-1-2-9(14)7(5-8)3-4-15-10(12(18)19)6-11(16)17/h1-2,5,10,15H,3-4,6H2,(H,16,17)(H,18,19).
What are the key properties of 2-[2-(5-bromo-2-fluorophenyl)ethylamino]butanedioic acid?
2-[2-(5-bromo-2-fluorophenyl)ethylamino]butanedioic acid has a molecular weight of 334.14 g/mol, XLogP of 1.65, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-2-fluorophenyl)ethylamino]butanedioic acid is sourced from PubChem (CID 115144453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).