4-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid

C11H12FNO3 — CID 3463041

IUPAC4-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C11H12FNO3/c12-9-3-1-8(2-4-9)7-13-10(14)5-6-11(15)16/h1-4H,5-7H2,(H,13,14)(H,15,16)
InChIKeyYLYOXEZXNYUXJV-UHFFFAOYSA-N
MW225.22 g/mol
LogP1.31
Rot. Bonds5

About 4-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid

4-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid (PubChem CID 3463041) has the molecular formula C11H12FNO3 and a molecular weight of 225.22 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid
PubChem CID3463041
Molecular FormulaC11H12FNO3
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Name4-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C11H12FNO3/c12-9-3-1-8(2-4-9)7-13-10(14)5-6-11(15)16/h1-4H,5-7H2,(H,13,14)(H,15,16)
InChIKeyYLYOXEZXNYUXJV-UHFFFAOYSA-N
XLogP1.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid (CID 3463041) is 4-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCc1ccc(F)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid?
The InChIKey is YLYOXEZXNYUXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3/c12-9-3-1-8(2-4-9)7-13-10(14)5-6-11(15)16/h1-4H,5-7H2,(H,13,14)(H,15,16).
What are the key properties of 4-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid?
4-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid has a molecular weight of 225.22 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 3463041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).