4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoic acid

C12H14FNO3 — CID 9151677

IUPAC4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C12H14FNO3/c13-10-3-1-9(2-4-10)7-8-14-11(15)5-6-12(16)17/h1-4H,5-8H2,(H,14,15)(H,16,17)
InChIKeyAFNLAUIIRFSHME-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.35
Rot. Bonds6

About 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoic acid

4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoic acid (PubChem CID 9151677) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoic acid
PubChem CID9151677
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Name4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C12H14FNO3/c13-10-3-1-9(2-4-10)7-8-14-11(15)5-6-12(16)17/h1-4H,5-8H2,(H,14,15)(H,16,17)
InChIKeyAFNLAUIIRFSHME-UHFFFAOYSA-N
XLogP1.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoic acid (CID 9151677) is 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCCc1ccc(F)cc1.
What is the InChIKey of 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoic acid?
The InChIKey is AFNLAUIIRFSHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c13-10-3-1-9(2-4-10)7-8-14-11(15)5-6-12(16)17/h1-4H,5-8H2,(H,14,15)(H,16,17).
What are the key properties of 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoic acid?
4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoic acid has a molecular weight of 239.25 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 9151677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).