ethyl 4-oxo-4-(5,5,5-trifluoropentylamino)butanoate

C11H18F3NO3 — CID 115491574

IUPACethyl 4-oxo-4-(5,5,5-trifluoropentylamino)butanoate
SMILESCCOC(=O)CCC(=O)NCCCCC(F)(F)F
InChIInChI=1S/C11H18F3NO3/c1-2-18-10(17)6-5-9(16)15-8-4-3-7-11(12,13)14/h2-8H2,1H3,(H,15,16)
InChIKeyODOGEQDYZOSGHK-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.18
Rot. Bonds8

About ethyl 4-oxo-4-(5,5,5-trifluoropentylamino)butanoate

ethyl 4-oxo-4-(5,5,5-trifluoropentylamino)butanoate (PubChem CID 115491574) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is ethyl 4-oxo-4-(5,5,5-trifluoropentylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-(5,5,5-trifluoropentylamino)butanoate
PubChem CID115491574
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Nameethyl 4-oxo-4-(5,5,5-trifluoropentylamino)butanoate
SMILESCCOC(=O)CCC(=O)NCCCCC(F)(F)F
InChIInChI=1S/C11H18F3NO3/c1-2-18-10(17)6-5-9(16)15-8-4-3-7-11(12,13)14/h2-8H2,1H3,(H,15,16)
InChIKeyODOGEQDYZOSGHK-UHFFFAOYSA-N
XLogP2.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-(5,5,5-trifluoropentylamino)butanoate?
The IUPAC name of ethyl 4-oxo-4-(5,5,5-trifluoropentylamino)butanoate (CID 115491574) is ethyl 4-oxo-4-(5,5,5-trifluoropentylamino)butanoate.
What is the SMILES notation for ethyl 4-oxo-4-(5,5,5-trifluoropentylamino)butanoate?
The canonical SMILES for ethyl 4-oxo-4-(5,5,5-trifluoropentylamino)butanoate is CCOC(=O)CCC(=O)NCCCCC(F)(F)F.
What is the InChIKey of ethyl 4-oxo-4-(5,5,5-trifluoropentylamino)butanoate?
The InChIKey is ODOGEQDYZOSGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-2-18-10(17)6-5-9(16)15-8-4-3-7-11(12,13)14/h2-8H2,1H3,(H,15,16).
What are the key properties of ethyl 4-oxo-4-(5,5,5-trifluoropentylamino)butanoate?
ethyl 4-oxo-4-(5,5,5-trifluoropentylamino)butanoate has a molecular weight of 269.26 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-(5,5,5-trifluoropentylamino)butanoate is sourced from PubChem (CID 115491574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).