4-[2-(2,2,2-trifluoroethoxy)ethylamino]azepan-2-one

C10H17F3N2O2 — CID 63889475

IUPAC4-[2-(2,2,2-trifluoroethoxy)ethylamino]azepan-2-one
SMILESO=C1CC(NCCOCC(F)(F)F)CCCN1
InChIInChI=1S/C10H17F3N2O2/c11-10(12,13)7-17-5-4-14-8-2-1-3-15-9(16)6-8/h8,14H,1-7H2,(H,15,16)
InChIKeySCZQEUTUEVAISW-UHFFFAOYSA-N
MW254.25 g/mol
LogP0.82
Rot. Bonds5

About 4-[2-(2,2,2-trifluoroethoxy)ethylamino]azepan-2-one

4-[2-(2,2,2-trifluoroethoxy)ethylamino]azepan-2-one (PubChem CID 63889475) has the molecular formula C10H17F3N2O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 4-[2-(2,2,2-trifluoroethoxy)ethylamino]azepan-2-one.

Molecular Properties

Compound Name4-[2-(2,2,2-trifluoroethoxy)ethylamino]azepan-2-one
PubChem CID63889475
Molecular FormulaC10H17F3N2O2
Molecular Weight254.25 g/mol
Exact Mass254.12
IUPAC Name4-[2-(2,2,2-trifluoroethoxy)ethylamino]azepan-2-one
SMILESO=C1CC(NCCOCC(F)(F)F)CCCN1
InChIInChI=1S/C10H17F3N2O2/c11-10(12,13)7-17-5-4-14-8-2-1-3-15-9(16)6-8/h8,14H,1-7H2,(H,15,16)
InChIKeySCZQEUTUEVAISW-UHFFFAOYSA-N
XLogP0.82
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-(2,2,2-trifluoroethoxy)ethylamino]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 4-[2-(2,2,2-trifluoroethoxy)ethylamino]azepan-2-one?
The IUPAC name of 4-[2-(2,2,2-trifluoroethoxy)ethylamino]azepan-2-one (CID 63889475) is 4-[2-(2,2,2-trifluoroethoxy)ethylamino]azepan-2-one.
What is the SMILES notation for 4-[2-(2,2,2-trifluoroethoxy)ethylamino]azepan-2-one?
The canonical SMILES for 4-[2-(2,2,2-trifluoroethoxy)ethylamino]azepan-2-one is O=C1CC(NCCOCC(F)(F)F)CCCN1.
What is the InChIKey of 4-[2-(2,2,2-trifluoroethoxy)ethylamino]azepan-2-one?
The InChIKey is SCZQEUTUEVAISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O2/c11-10(12,13)7-17-5-4-14-8-2-1-3-15-9(16)6-8/h8,14H,1-7H2,(H,15,16).
What are the key properties of 4-[2-(2,2,2-trifluoroethoxy)ethylamino]azepan-2-one?
4-[2-(2,2,2-trifluoroethoxy)ethylamino]azepan-2-one has a molecular weight of 254.25 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2,2-trifluoroethoxy)ethylamino]azepan-2-one is sourced from PubChem (CID 63889475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).