[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] butanoate

C13H15F2NO4 — CID 2358727

IUPAC[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] butanoate
SMILESCCCC(=O)OCC(=O)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C13H15F2NO4/c1-2-3-12(18)19-8-11(17)16-9-4-6-10(7-5-9)20-13(14)15/h4-7,13H,2-3,8H2,1H3,(H,16,17)
InChIKeyXHMGRBPSRDTRAG-UHFFFAOYSA-N
MW287.26 g/mol
LogP2.57
Rot. Bonds7

About [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] butanoate

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] butanoate (PubChem CID 2358727) has the molecular formula C13H15F2NO4 and a molecular weight of 287.26 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] butanoate.

Molecular Properties

Compound Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] butanoate
PubChem CID2358727
Molecular FormulaC13H15F2NO4
Molecular Weight287.26 g/mol
Exact Mass287.10
IUPAC Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] butanoate
SMILESCCCC(=O)OCC(=O)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C13H15F2NO4/c1-2-3-12(18)19-8-11(17)16-9-4-6-10(7-5-9)20-13(14)15/h4-7,13H,2-3,8H2,1H3,(H,16,17)
InChIKeyXHMGRBPSRDTRAG-UHFFFAOYSA-N
XLogP2.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] butanoate?
The IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] butanoate (CID 2358727) is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] butanoate.
What is the SMILES notation for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] butanoate?
The canonical SMILES for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] butanoate is CCCC(=O)OCC(=O)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] butanoate?
The InChIKey is XHMGRBPSRDTRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO4/c1-2-3-12(18)19-8-11(17)16-9-4-6-10(7-5-9)20-13(14)15/h4-7,13H,2-3,8H2,1H3,(H,16,17).
What are the key properties of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] butanoate?
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] butanoate has a molecular weight of 287.26 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] butanoate is sourced from PubChem (CID 2358727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).