2-(5-acetamido-2-chloro-3-fluorophenyl)butanoic acid

C12H13ClFNO3 — CID 170311956

IUPAC2-(5-acetamido-2-chloro-3-fluorophenyl)butanoic acid
SMILESCCC(C(=O)O)c1cc(NC(C)=O)cc(F)c1Cl
InChIInChI=1S/C12H13ClFNO3/c1-3-8(12(17)18)9-4-7(15-6(2)16)5-10(14)11(9)13/h4-5,8H,3H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyAONBOMGATFZWJW-UHFFFAOYSA-N
MW273.69 g/mol
LogP3.02
Rot. Bonds4

About 2-(5-acetamido-2-chloro-3-fluorophenyl)butanoic acid

2-(5-acetamido-2-chloro-3-fluorophenyl)butanoic acid (PubChem CID 170311956) has the molecular formula C12H13ClFNO3 and a molecular weight of 273.69 g/mol. Its IUPAC name is 2-(5-acetamido-2-chloro-3-fluorophenyl)butanoic acid.

Molecular Properties

Compound Name2-(5-acetamido-2-chloro-3-fluorophenyl)butanoic acid
PubChem CID170311956
Molecular FormulaC12H13ClFNO3
Molecular Weight273.69 g/mol
Exact Mass273.06
IUPAC Name2-(5-acetamido-2-chloro-3-fluorophenyl)butanoic acid
SMILESCCC(C(=O)O)c1cc(NC(C)=O)cc(F)c1Cl
InChIInChI=1S/C12H13ClFNO3/c1-3-8(12(17)18)9-4-7(15-6(2)16)5-10(14)11(9)13/h4-5,8H,3H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyAONBOMGATFZWJW-UHFFFAOYSA-N
XLogP3.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.69
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(5-acetamido-2-chloro-3-fluorophenyl)butanoic acid?
The IUPAC name of 2-(5-acetamido-2-chloro-3-fluorophenyl)butanoic acid (CID 170311956) is 2-(5-acetamido-2-chloro-3-fluorophenyl)butanoic acid.
What is the SMILES notation for 2-(5-acetamido-2-chloro-3-fluorophenyl)butanoic acid?
The canonical SMILES for 2-(5-acetamido-2-chloro-3-fluorophenyl)butanoic acid is CCC(C(=O)O)c1cc(NC(C)=O)cc(F)c1Cl.
What is the InChIKey of 2-(5-acetamido-2-chloro-3-fluorophenyl)butanoic acid?
The InChIKey is AONBOMGATFZWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO3/c1-3-8(12(17)18)9-4-7(15-6(2)16)5-10(14)11(9)13/h4-5,8H,3H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-(5-acetamido-2-chloro-3-fluorophenyl)butanoic acid?
2-(5-acetamido-2-chloro-3-fluorophenyl)butanoic acid has a molecular weight of 273.69 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetamido-2-chloro-3-fluorophenyl)butanoic acid is sourced from PubChem (CID 170311956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).