3-[3-(2,2,2-trifluoroethoxy)propyl]azepan-2-one

C11H18F3NO2 — CID 104679581

IUPAC3-[3-(2,2,2-trifluoroethoxy)propyl]azepan-2-one
SMILESO=C1NCCCCC1CCCOCC(F)(F)F
InChIInChI=1S/C11H18F3NO2/c12-11(13,14)8-17-7-3-5-9-4-1-2-6-15-10(9)16/h9H,1-8H2,(H,15,16)
InChIKeyWLLQYJKETKKJDV-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.26
Rot. Bonds5

About 3-[3-(2,2,2-trifluoroethoxy)propyl]azepan-2-one

3-[3-(2,2,2-trifluoroethoxy)propyl]azepan-2-one (PubChem CID 104679581) has the molecular formula C11H18F3NO2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 3-[3-(2,2,2-trifluoroethoxy)propyl]azepan-2-one.

Molecular Properties

Compound Name3-[3-(2,2,2-trifluoroethoxy)propyl]azepan-2-one
PubChem CID104679581
Molecular FormulaC11H18F3NO2
Molecular Weight253.26 g/mol
Exact Mass253.13
IUPAC Name3-[3-(2,2,2-trifluoroethoxy)propyl]azepan-2-one
SMILESO=C1NCCCCC1CCCOCC(F)(F)F
InChIInChI=1S/C11H18F3NO2/c12-11(13,14)8-17-7-3-5-9-4-1-2-6-15-10(9)16/h9H,1-8H2,(H,15,16)
InChIKeyWLLQYJKETKKJDV-UHFFFAOYSA-N
XLogP2.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[3-(2,2,2-trifluoroethoxy)propyl]azepan-2-one 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 3-[3-(2,2,2-trifluoroethoxy)propyl]azepan-2-one?
The IUPAC name of 3-[3-(2,2,2-trifluoroethoxy)propyl]azepan-2-one (CID 104679581) is 3-[3-(2,2,2-trifluoroethoxy)propyl]azepan-2-one.
What is the SMILES notation for 3-[3-(2,2,2-trifluoroethoxy)propyl]azepan-2-one?
The canonical SMILES for 3-[3-(2,2,2-trifluoroethoxy)propyl]azepan-2-one is O=C1NCCCCC1CCCOCC(F)(F)F.
What is the InChIKey of 3-[3-(2,2,2-trifluoroethoxy)propyl]azepan-2-one?
The InChIKey is WLLQYJKETKKJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2/c12-11(13,14)8-17-7-3-5-9-4-1-2-6-15-10(9)16/h9H,1-8H2,(H,15,16).
What are the key properties of 3-[3-(2,2,2-trifluoroethoxy)propyl]azepan-2-one?
3-[3-(2,2,2-trifluoroethoxy)propyl]azepan-2-one has a molecular weight of 253.26 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2,2-trifluoroethoxy)propyl]azepan-2-one is sourced from PubChem (CID 104679581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).