4-(3-fluoroanilino)-4-oxobutanoic acid

C10H10FNO3 — CID 573894

IUPAC4-(3-fluoroanilino)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C10H10FNO3/c11-7-2-1-3-8(6-7)12-9(13)4-5-10(14)15/h1-3,6H,4-5H2,(H,12,13)(H,14,15)
InChIKeyDEMYDUHFZZUBGL-UHFFFAOYSA-N
MW211.19 g/mol
LogP1.63
Rot. Bonds4

About 4-(3-fluoroanilino)-4-oxobutanoic acid

4-(3-fluoroanilino)-4-oxobutanoic acid (PubChem CID 573894) has the molecular formula C10H10FNO3 and a molecular weight of 211.19 g/mol. Its IUPAC name is 4-(3-fluoroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-fluoroanilino)-4-oxobutanoic acid
PubChem CID573894
Molecular FormulaC10H10FNO3
Molecular Weight211.19 g/mol
Exact Mass211.06
IUPAC Name4-(3-fluoroanilino)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C10H10FNO3/c11-7-2-1-3-8(6-7)12-9(13)4-5-10(14)15/h1-3,6H,4-5H2,(H,12,13)(H,14,15)
InChIKeyDEMYDUHFZZUBGL-UHFFFAOYSA-N
XLogP1.63
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.19
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-(3-fluoroanilino)-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoroanilino)-4-oxobutanoic acid?
The IUPAC name of 4-(3-fluoroanilino)-4-oxobutanoic acid (CID 573894) is 4-(3-fluoroanilino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-fluoroanilino)-4-oxobutanoic acid?
The canonical SMILES for 4-(3-fluoroanilino)-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1cccc(F)c1.
What is the InChIKey of 4-(3-fluoroanilino)-4-oxobutanoic acid?
The InChIKey is DEMYDUHFZZUBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO3/c11-7-2-1-3-8(6-7)12-9(13)4-5-10(14)15/h1-3,6H,4-5H2,(H,12,13)(H,14,15).
What are the key properties of 4-(3-fluoroanilino)-4-oxobutanoic acid?
4-(3-fluoroanilino)-4-oxobutanoic acid has a molecular weight of 211.19 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 573894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).