pentyl 2-(2-fluoroanilino)-2-oxoacetate

C13H16FNO3 — CID 6420449

IUPACpentyl 2-(2-fluoroanilino)-2-oxoacetate
SMILESCCCCCOC(=O)C(=O)Nc1ccccc1F
InChIInChI=1S/C13H16FNO3/c1-2-3-6-9-18-13(17)12(16)15-11-8-5-4-7-10(11)14/h4-5,7-8H,2-3,6,9H2,1H3,(H,15,16)
InChIKeyANMOVHDYWOTEHO-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.50
Rot. Bonds5

About pentyl 2-(2-fluoroanilino)-2-oxoacetate

pentyl 2-(2-fluoroanilino)-2-oxoacetate (PubChem CID 6420449) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is pentyl 2-(2-fluoroanilino)-2-oxoacetate.

Molecular Properties

Compound Namepentyl 2-(2-fluoroanilino)-2-oxoacetate
PubChem CID6420449
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Namepentyl 2-(2-fluoroanilino)-2-oxoacetate
SMILESCCCCCOC(=O)C(=O)Nc1ccccc1F
InChIInChI=1S/C13H16FNO3/c1-2-3-6-9-18-13(17)12(16)15-11-8-5-4-7-10(11)14/h4-5,7-8H,2-3,6,9H2,1H3,(H,15,16)
InChIKeyANMOVHDYWOTEHO-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentyl 2-(2-fluoroanilino)-2-oxoacetate?
The IUPAC name of pentyl 2-(2-fluoroanilino)-2-oxoacetate (CID 6420449) is pentyl 2-(2-fluoroanilino)-2-oxoacetate.
What is the SMILES notation for pentyl 2-(2-fluoroanilino)-2-oxoacetate?
The canonical SMILES for pentyl 2-(2-fluoroanilino)-2-oxoacetate is CCCCCOC(=O)C(=O)Nc1ccccc1F.
What is the InChIKey of pentyl 2-(2-fluoroanilino)-2-oxoacetate?
The InChIKey is ANMOVHDYWOTEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-2-3-6-9-18-13(17)12(16)15-11-8-5-4-7-10(11)14/h4-5,7-8H,2-3,6,9H2,1H3,(H,15,16).
What are the key properties of pentyl 2-(2-fluoroanilino)-2-oxoacetate?
pentyl 2-(2-fluoroanilino)-2-oxoacetate 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 pentyl 2-(2-fluoroanilino)-2-oxoacetate is sourced from PubChem (CID 6420449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).