ethyl 5-[ethyl(1-phenylpropan-2-yl)amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate

C18H21F6NO3 — CID 629465

IUPACethyl 5-[ethyl(1-phenylpropan-2-yl)amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate
SMILESCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)N(CC)C(C)Cc1ccccc1
InChIInChI=1S/C18H21F6NO3/c1-4-25(12(3)11-13-9-7-6-8-10-13)14(26)16(19,20)18(23,24)17(21,22)15(27)28-5-2/h6-10,12H,4-5,11H2,1-3H3
InChIKeyJRVVLQNSXIPRHE-UHFFFAOYSA-N
MW413.36 g/mol
LogP3.94
Rot. Bonds9

About ethyl 5-[ethyl(1-phenylpropan-2-yl)amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate

ethyl 5-[ethyl(1-phenylpropan-2-yl)amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate (PubChem CID 629465) has the molecular formula C18H21F6NO3 and a molecular weight of 413.36 g/mol. Its IUPAC name is ethyl 5-[ethyl(1-phenylpropan-2-yl)amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-[ethyl(1-phenylpropan-2-yl)amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate
PubChem CID629465
Molecular FormulaC18H21F6NO3
Molecular Weight413.36 g/mol
Exact Mass413.14
IUPAC Nameethyl 5-[ethyl(1-phenylpropan-2-yl)amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate
SMILESCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)N(CC)C(C)Cc1ccccc1
InChIInChI=1S/C18H21F6NO3/c1-4-25(12(3)11-13-9-7-6-8-10-13)14(26)16(19,20)18(23,24)17(21,22)15(27)28-5-2/h6-10,12H,4-5,11H2,1-3H3
InChIKeyJRVVLQNSXIPRHE-UHFFFAOYSA-N
XLogP3.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 5-[ethyl(1-phenylpropan-2-yl)amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[ethyl(1-phenylpropan-2-yl)amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate?
The IUPAC name of ethyl 5-[ethyl(1-phenylpropan-2-yl)amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate (CID 629465) is ethyl 5-[ethyl(1-phenylpropan-2-yl)amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate.
What is the SMILES notation for ethyl 5-[ethyl(1-phenylpropan-2-yl)amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate?
The canonical SMILES for ethyl 5-[ethyl(1-phenylpropan-2-yl)amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate is CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)N(CC)C(C)Cc1ccccc1.
What is the InChIKey of ethyl 5-[ethyl(1-phenylpropan-2-yl)amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate?
The InChIKey is JRVVLQNSXIPRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F6NO3/c1-4-25(12(3)11-13-9-7-6-8-10-13)14(26)16(19,20)18(23,24)17(21,22)15(27)28-5-2/h6-10,12H,4-5,11H2,1-3H3.
What are the key properties of ethyl 5-[ethyl(1-phenylpropan-2-yl)amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate?
ethyl 5-[ethyl(1-phenylpropan-2-yl)amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate has a molecular weight of 413.36 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[ethyl(1-phenylpropan-2-yl)amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate is sourced from PubChem (CID 629465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).