3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]butanoic acid

C13H17BrFNO2 — CID 117042280

IUPAC3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]butanoic acid
SMILESCC(CC(=O)O)N(C)CCc1cc(Br)ccc1F
InChIInChI=1S/C13H17BrFNO2/c1-9(7-13(17)18)16(2)6-5-10-8-11(14)3-4-12(10)15/h3-4,8-9H,5-7H2,1-2H3,(H,17,18)
InChIKeyYFKGLGMEUAWPEH-UHFFFAOYSA-N
MW318.19 g/mol
LogP2.93
Rot. Bonds6

About 3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]butanoic acid

3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]butanoic acid (PubChem CID 117042280) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is 3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]butanoic acid.

Molecular Properties

Compound Name3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]butanoic acid
PubChem CID117042280
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC Name3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]butanoic acid
SMILESCC(CC(=O)O)N(C)CCc1cc(Br)ccc1F
InChIInChI=1S/C13H17BrFNO2/c1-9(7-13(17)18)16(2)6-5-10-8-11(14)3-4-12(10)15/h3-4,8-9H,5-7H2,1-2H3,(H,17,18)
InChIKeyYFKGLGMEUAWPEH-UHFFFAOYSA-N
XLogP2.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]butanoic acid?
The IUPAC name of 3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]butanoic acid (CID 117042280) is 3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]butanoic acid.
What is the SMILES notation for 3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]butanoic acid?
The canonical SMILES for 3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]butanoic acid is CC(CC(=O)O)N(C)CCc1cc(Br)ccc1F.
What is the InChIKey of 3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]butanoic acid?
The InChIKey is YFKGLGMEUAWPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-9(7-13(17)18)16(2)6-5-10-8-11(14)3-4-12(10)15/h3-4,8-9H,5-7H2,1-2H3,(H,17,18).
What are the key properties of 3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]butanoic acid?
3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]butanoic acid has a molecular weight of 318.19 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]butanoic acid is sourced from PubChem (CID 117042280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).