propan-2-yl 4-(4-fluoroanilino)-4-oxobutanoate

C13H16FNO3 — CID 4234152

IUPACpropan-2-yl 4-(4-fluoroanilino)-4-oxobutanoate
SMILESCC(C)OC(=O)CCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C13H16FNO3/c1-9(2)18-13(17)8-7-12(16)15-11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,15,16)
InChIKeyDJUSOCFORSKEJA-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.50
Rot. Bonds5

About propan-2-yl 4-(4-fluoroanilino)-4-oxobutanoate

propan-2-yl 4-(4-fluoroanilino)-4-oxobutanoate (PubChem CID 4234152) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is propan-2-yl 4-(4-fluoroanilino)-4-oxobutanoate.

Molecular Properties

Compound Namepropan-2-yl 4-(4-fluoroanilino)-4-oxobutanoate
PubChem CID4234152
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Namepropan-2-yl 4-(4-fluoroanilino)-4-oxobutanoate
SMILESCC(C)OC(=O)CCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C13H16FNO3/c1-9(2)18-13(17)8-7-12(16)15-11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,15,16)
InChIKeyDJUSOCFORSKEJA-UHFFFAOYSA-N
XLogP2.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(4-fluoroanilino)-4-oxobutanoate?
The IUPAC name of propan-2-yl 4-(4-fluoroanilino)-4-oxobutanoate (CID 4234152) is propan-2-yl 4-(4-fluoroanilino)-4-oxobutanoate.
What is the SMILES notation for propan-2-yl 4-(4-fluoroanilino)-4-oxobutanoate?
The canonical SMILES for propan-2-yl 4-(4-fluoroanilino)-4-oxobutanoate is CC(C)OC(=O)CCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of propan-2-yl 4-(4-fluoroanilino)-4-oxobutanoate?
The InChIKey is DJUSOCFORSKEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-9(2)18-13(17)8-7-12(16)15-11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,15,16).
What are the key properties of propan-2-yl 4-(4-fluoroanilino)-4-oxobutanoate?
propan-2-yl 4-(4-fluoroanilino)-4-oxobutanoate has a molecular weight of 253.27 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(4-fluoroanilino)-4-oxobutanoate is sourced from PubChem (CID 4234152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).