2-[2-[(3-bromo-4-fluorophenyl)methylamino]-2-oxoethoxy]acetic acid

C11H11BrFNO4 — CID 68627692

IUPAC2-[2-[(3-bromo-4-fluorophenyl)methylamino]-2-oxoethoxy]acetic acid
SMILESO=C(O)COCC(=O)NCc1ccc(F)c(Br)c1
InChIInChI=1S/C11H11BrFNO4/c12-8-3-7(1-2-9(8)13)4-14-10(15)5-18-6-11(16)17/h1-3H,4-6H2,(H,14,15)(H,16,17)
InChIKeyONOPPOUDPFGMJY-UHFFFAOYSA-N
MW320.11 g/mol
LogP1.31
Rot. Bonds6

About 2-[2-[(3-bromo-4-fluorophenyl)methylamino]-2-oxoethoxy]acetic acid

2-[2-[(3-bromo-4-fluorophenyl)methylamino]-2-oxoethoxy]acetic acid (PubChem CID 68627692) has the molecular formula C11H11BrFNO4 and a molecular weight of 320.11 g/mol. Its IUPAC name is 2-[2-[(3-bromo-4-fluorophenyl)methylamino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-bromo-4-fluorophenyl)methylamino]-2-oxoethoxy]acetic acid
PubChem CID68627692
Molecular FormulaC11H11BrFNO4
Molecular Weight320.11 g/mol
Exact Mass318.99
IUPAC Name2-[2-[(3-bromo-4-fluorophenyl)methylamino]-2-oxoethoxy]acetic acid
SMILESO=C(O)COCC(=O)NCc1ccc(F)c(Br)c1
InChIInChI=1S/C11H11BrFNO4/c12-8-3-7(1-2-9(8)13)4-14-10(15)5-18-6-11(16)17/h1-3H,4-6H2,(H,14,15)(H,16,17)
InChIKeyONOPPOUDPFGMJY-UHFFFAOYSA-N
XLogP1.31
TPSA75.63 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 ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-bromo-4-fluorophenyl)methylamino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[(3-bromo-4-fluorophenyl)methylamino]-2-oxoethoxy]acetic acid (CID 68627692) is 2-[2-[(3-bromo-4-fluorophenyl)methylamino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(3-bromo-4-fluorophenyl)methylamino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[(3-bromo-4-fluorophenyl)methylamino]-2-oxoethoxy]acetic acid is O=C(O)COCC(=O)NCc1ccc(F)c(Br)c1.
What is the InChIKey of 2-[2-[(3-bromo-4-fluorophenyl)methylamino]-2-oxoethoxy]acetic acid?
The InChIKey is ONOPPOUDPFGMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO4/c12-8-3-7(1-2-9(8)13)4-14-10(15)5-18-6-11(16)17/h1-3H,4-6H2,(H,14,15)(H,16,17).
What are the key properties of 2-[2-[(3-bromo-4-fluorophenyl)methylamino]-2-oxoethoxy]acetic acid?
2-[2-[(3-bromo-4-fluorophenyl)methylamino]-2-oxoethoxy]acetic acid has a molecular weight of 320.11 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-bromo-4-fluorophenyl)methylamino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 68627692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).