propyl 4-[N-(cyanomethyl)-4-fluoroanilino]-4-oxobutanoate

C15H17FN2O3 — CID 19439312

IUPACpropyl 4-[N-(cyanomethyl)-4-fluoroanilino]-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)N(CC#N)c1ccc(F)cc1
InChIInChI=1S/C15H17FN2O3/c1-2-11-21-15(20)8-7-14(19)18(10-9-17)13-5-3-12(16)4-6-13/h3-6H,2,7-8,10-11H2,1H3
InChIKeyIKBWUGROAIVNJN-UHFFFAOYSA-N
MW292.31 g/mol
LogP2.42
Rot. Bonds7

About propyl 4-[N-(cyanomethyl)-4-fluoroanilino]-4-oxobutanoate

propyl 4-[N-(cyanomethyl)-4-fluoroanilino]-4-oxobutanoate (PubChem CID 19439312) has the molecular formula C15H17FN2O3 and a molecular weight of 292.31 g/mol. Its IUPAC name is propyl 4-[N-(cyanomethyl)-4-fluoroanilino]-4-oxobutanoate.

Molecular Properties

Compound Namepropyl 4-[N-(cyanomethyl)-4-fluoroanilino]-4-oxobutanoate
PubChem CID19439312
Molecular FormulaC15H17FN2O3
Molecular Weight292.31 g/mol
Exact Mass292.12
IUPAC Namepropyl 4-[N-(cyanomethyl)-4-fluoroanilino]-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)N(CC#N)c1ccc(F)cc1
InChIInChI=1S/C15H17FN2O3/c1-2-11-21-15(20)8-7-14(19)18(10-9-17)13-5-3-12(16)4-6-13/h3-6H,2,7-8,10-11H2,1H3
InChIKeyIKBWUGROAIVNJN-UHFFFAOYSA-N
XLogP2.42
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 4-[N-(cyanomethyl)-4-fluoroanilino]-4-oxobutanoate?
The IUPAC name of propyl 4-[N-(cyanomethyl)-4-fluoroanilino]-4-oxobutanoate (CID 19439312) is propyl 4-[N-(cyanomethyl)-4-fluoroanilino]-4-oxobutanoate.
What is the SMILES notation for propyl 4-[N-(cyanomethyl)-4-fluoroanilino]-4-oxobutanoate?
The canonical SMILES for propyl 4-[N-(cyanomethyl)-4-fluoroanilino]-4-oxobutanoate is CCCOC(=O)CCC(=O)N(CC#N)c1ccc(F)cc1.
What is the InChIKey of propyl 4-[N-(cyanomethyl)-4-fluoroanilino]-4-oxobutanoate?
The InChIKey is IKBWUGROAIVNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O3/c1-2-11-21-15(20)8-7-14(19)18(10-9-17)13-5-3-12(16)4-6-13/h3-6H,2,7-8,10-11H2,1H3.
What are the key properties of propyl 4-[N-(cyanomethyl)-4-fluoroanilino]-4-oxobutanoate?
propyl 4-[N-(cyanomethyl)-4-fluoroanilino]-4-oxobutanoate has a molecular weight of 292.31 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[N-(cyanomethyl)-4-fluoroanilino]-4-oxobutanoate is sourced from PubChem (CID 19439312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).