2-[(3-bromo-2,6-difluorophenyl)methyl-(carboxymethyl)amino]acetic acid

C11H10BrF2NO4 — CID 114165830

IUPAC2-[(3-bromo-2,6-difluorophenyl)methyl-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C11H10BrF2NO4/c12-7-1-2-8(13)6(11(7)14)3-15(4-9(16)17)5-10(18)19/h1-2H,3-5H2,(H,16,17)(H,18,19)
InChIKeyUAWIEARYGOHKQZ-UHFFFAOYSA-N
MW338.10 g/mol
LogP1.70
Rot. Bonds6

About 2-[(3-bromo-2,6-difluorophenyl)methyl-(carboxymethyl)amino]acetic acid

2-[(3-bromo-2,6-difluorophenyl)methyl-(carboxymethyl)amino]acetic acid (PubChem CID 114165830) has the molecular formula C11H10BrF2NO4 and a molecular weight of 338.10 g/mol. Its IUPAC name is 2-[(3-bromo-2,6-difluorophenyl)methyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-bromo-2,6-difluorophenyl)methyl-(carboxymethyl)amino]acetic acid
PubChem CID114165830
Molecular FormulaC11H10BrF2NO4
Molecular Weight338.10 g/mol
Exact Mass336.98
IUPAC Name2-[(3-bromo-2,6-difluorophenyl)methyl-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C11H10BrF2NO4/c12-7-1-2-8(13)6(11(7)14)3-15(4-9(16)17)5-10(18)19/h1-2H,3-5H2,(H,16,17)(H,18,19)
InChIKeyUAWIEARYGOHKQZ-UHFFFAOYSA-N
XLogP1.70
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.10
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]acetic acid
CID 106264703
2-[(3-bromo-4-fluorophenyl)methyl-(carboxymethyl)amino]acetic acid
CID 55246136
2-[(3-bromo-2,6-difluorophenyl)methyl-butylamino]acetamide
CID 106268829
2-[(3-bromo-2,6-difluorophenyl)methyl-ethylamino]-N-ethylacetamide
CID 106268754
3-(3-bromo-2,6-difluorophenyl)propanoic acid
CID 83402647
3-(3-bromo-2,6-difluorophenyl)-2-oxopropanoic acid
CID 130874083
4-[(3-bromo-2,6-difluorophenyl)methyl-propan-2-ylamino]butanoic acid
CID 106264697
2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]acetic acid
CID 106262897
2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]ethanol
CID 106268665
N'-[(3-bromo-2,6-difluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
CID 106269278
2-(3-bromo-2,6-difluorophenyl)acetamide
CID 131036088
2-[carboxymethyl-[(3,4-difluorophenyl)methyl]amino]acetic acid
CID 65065447

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methyl-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methyl-(carboxymethyl)amino]acetic acid (CID 114165830) is 2-[(3-bromo-2,6-difluorophenyl)methyl-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-bromo-2,6-difluorophenyl)methyl-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[(3-bromo-2,6-difluorophenyl)methyl-(carboxymethyl)amino]acetic acid is O=C(O)CN(CC(=O)O)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 2-[(3-bromo-2,6-difluorophenyl)methyl-(carboxymethyl)amino]acetic acid?
The InChIKey is UAWIEARYGOHKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF2NO4/c12-7-1-2-8(13)6(11(7)14)3-15(4-9(16)17)5-10(18)19/h1-2H,3-5H2,(H,16,17)(H,18,19).
What are the key properties of 2-[(3-bromo-2,6-difluorophenyl)methyl-(carboxymethyl)amino]acetic acid?
2-[(3-bromo-2,6-difluorophenyl)methyl-(carboxymethyl)amino]acetic acid has a molecular weight of 338.10 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2,6-difluorophenyl)methyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 114165830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).