2,2,2-trifluoroethyl 8-oxo-8-[[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]-(2,2,3,3,3-pentafluoropropanoyl)amino]octanoate

C17H18F11NO6 — CID 91748434

IUPAC2,2,2-trifluoroethyl 8-oxo-8-[[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]-(2,2,3,3,3-pentafluoropropanoyl)amino]octanoate
SMILESO=C(CCCCCCC(=O)N(CC(=O)OCC(F)(F)F)C(=O)C(F)(F)C(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C17H18F11NO6/c18-14(19,20)8-34-11(31)6-4-2-1-3-5-10(30)29(7-12(32)35-9-15(21,22)23)13(33)16(24,25)17(26,27)28/h1-9H2
InChIKeyHVESCCCCIMTAHN-UHFFFAOYSA-N
MW541.31 g/mol
LogP4.09
Rot. Bonds12

About 2,2,2-trifluoroethyl 8-oxo-8-[[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]-(2,2,3,3,3-pentafluoropropanoyl)amino]octanoate

2,2,2-trifluoroethyl 8-oxo-8-[[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]-(2,2,3,3,3-pentafluoropropanoyl)amino]octanoate (PubChem CID 91748434) has the molecular formula C17H18F11NO6 and a molecular weight of 541.31 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 8-oxo-8-[[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]-(2,2,3,3,3-pentafluoropropanoyl)amino]octanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 8-oxo-8-[[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]-(2,2,3,3,3-pentafluoropropanoyl)amino]octanoate
PubChem CID91748434
Molecular FormulaC17H18F11NO6
Molecular Weight541.31 g/mol
Exact Mass541.10
IUPAC Name2,2,2-trifluoroethyl 8-oxo-8-[[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]-(2,2,3,3,3-pentafluoropropanoyl)amino]octanoate
SMILESO=C(CCCCCCC(=O)N(CC(=O)OCC(F)(F)F)C(=O)C(F)(F)C(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C17H18F11NO6/c18-14(19,20)8-34-11(31)6-4-2-1-3-5-10(30)29(7-12(32)35-9-15(21,22)23)13(33)16(24,25)17(26,27)28/h1-9H2
InChIKeyHVESCCCCIMTAHN-UHFFFAOYSA-N
XLogP4.09
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.31
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoroethyl 8-oxo-8-[[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]-(2,2,3,3,3-pentafluoropropanoyl)amino]octanoate 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 2,2,2-trifluoroethyl 8-oxo-8-[[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]-(2,2,3,3,3-pentafluoropropanoyl)amino]octanoate?
The IUPAC name of 2,2,2-trifluoroethyl 8-oxo-8-[[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]-(2,2,3,3,3-pentafluoropropanoyl)amino]octanoate (CID 91748434) is 2,2,2-trifluoroethyl 8-oxo-8-[[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]-(2,2,3,3,3-pentafluoropropanoyl)amino]octanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 8-oxo-8-[[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]-(2,2,3,3,3-pentafluoropropanoyl)amino]octanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 8-oxo-8-[[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]-(2,2,3,3,3-pentafluoropropanoyl)amino]octanoate is O=C(CCCCCCC(=O)N(CC(=O)OCC(F)(F)F)C(=O)C(F)(F)C(F)(F)F)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 8-oxo-8-[[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]-(2,2,3,3,3-pentafluoropropanoyl)amino]octanoate?
The InChIKey is HVESCCCCIMTAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F11NO6/c18-14(19,20)8-34-11(31)6-4-2-1-3-5-10(30)29(7-12(32)35-9-15(21,22)23)13(33)16(24,25)17(26,27)28/h1-9H2.
What are the key properties of 2,2,2-trifluoroethyl 8-oxo-8-[[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]-(2,2,3,3,3-pentafluoropropanoyl)amino]octanoate?
2,2,2-trifluoroethyl 8-oxo-8-[[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]-(2,2,3,3,3-pentafluoropropanoyl)amino]octanoate has a molecular weight of 541.31 g/mol, XLogP of 4.09, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 8-oxo-8-[[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]-(2,2,3,3,3-pentafluoropropanoyl)amino]octanoate is sourced from PubChem (CID 91748434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).