2-(4-bromo-3-fluorophenyl)-2-morpholin-4-ylacetic acid

C12H13BrFNO3 — CID 81447698

IUPAC2-(4-bromo-3-fluorophenyl)-2-morpholin-4-ylacetic acid
SMILESO=C(O)C(c1ccc(Br)c(F)c1)N1CCOCC1
InChIInChI=1S/C12H13BrFNO3/c13-9-2-1-8(7-10(9)14)11(12(16)17)15-3-5-18-6-4-15/h1-2,7,11H,3-6H2,(H,16,17)
InChIKeyOTAFVTNHBYWFGY-UHFFFAOYSA-N
MW318.14 g/mol
LogP2.05
Rot. Bonds3

About 2-(4-bromo-3-fluorophenyl)-2-morpholin-4-ylacetic acid

2-(4-bromo-3-fluorophenyl)-2-morpholin-4-ylacetic acid (PubChem CID 81447698) has the molecular formula C12H13BrFNO3 and a molecular weight of 318.14 g/mol. Its IUPAC name is 2-(4-bromo-3-fluorophenyl)-2-morpholin-4-ylacetic acid.

Molecular Properties

Compound Name2-(4-bromo-3-fluorophenyl)-2-morpholin-4-ylacetic acid
PubChem CID81447698
Molecular FormulaC12H13BrFNO3
Molecular Weight318.14 g/mol
Exact Mass317.01
IUPAC Name2-(4-bromo-3-fluorophenyl)-2-morpholin-4-ylacetic acid
SMILESO=C(O)C(c1ccc(Br)c(F)c1)N1CCOCC1
InChIInChI=1S/C12H13BrFNO3/c13-9-2-1-8(7-10(9)14)11(12(16)17)15-3-5-18-6-4-15/h1-2,7,11H,3-6H2,(H,16,17)
InChIKeyOTAFVTNHBYWFGY-UHFFFAOYSA-N
XLogP2.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.14
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-fluorophenyl)-2-morpholin-4-ylacetic acid?
The IUPAC name of 2-(4-bromo-3-fluorophenyl)-2-morpholin-4-ylacetic acid (CID 81447698) is 2-(4-bromo-3-fluorophenyl)-2-morpholin-4-ylacetic acid.
What is the SMILES notation for 2-(4-bromo-3-fluorophenyl)-2-morpholin-4-ylacetic acid?
The canonical SMILES for 2-(4-bromo-3-fluorophenyl)-2-morpholin-4-ylacetic acid is O=C(O)C(c1ccc(Br)c(F)c1)N1CCOCC1.
What is the InChIKey of 2-(4-bromo-3-fluorophenyl)-2-morpholin-4-ylacetic acid?
The InChIKey is OTAFVTNHBYWFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO3/c13-9-2-1-8(7-10(9)14)11(12(16)17)15-3-5-18-6-4-15/h1-2,7,11H,3-6H2,(H,16,17).
What are the key properties of 2-(4-bromo-3-fluorophenyl)-2-morpholin-4-ylacetic acid?
2-(4-bromo-3-fluorophenyl)-2-morpholin-4-ylacetic acid has a molecular weight of 318.14 g/mol, XLogP of 2.05, 3 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)-2-morpholin-4-ylacetic acid is sourced from PubChem (CID 81447698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).