3-ethyl-7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane

C12H23F3N2O — CID 64870228

IUPAC3-ethyl-7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane
SMILESCCC1CN(CCOCC(F)(F)F)C(C)CCN1
InChIInChI=1S/C12H23F3N2O/c1-3-11-8-17(10(2)4-5-16-11)6-7-18-9-12(13,14)15/h10-11,16H,3-9H2,1-2H3
InChIKeyJTRIGKDQMNONHG-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.03
Rot. Bonds5

About 3-ethyl-7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane

3-ethyl-7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane (PubChem CID 64870228) has the molecular formula C12H23F3N2O and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-ethyl-7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name3-ethyl-7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane
PubChem CID64870228
Molecular FormulaC12H23F3N2O
Molecular Weight268.32 g/mol
Exact Mass268.18
IUPAC Name3-ethyl-7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane
SMILESCCC1CN(CCOCC(F)(F)F)C(C)CCN1
InChIInChI=1S/C12H23F3N2O/c1-3-11-8-17(10(2)4-5-16-11)6-7-18-9-12(13,14)15/h10-11,16H,3-9H2,1-2H3
InChIKeyJTRIGKDQMNONHG-UHFFFAOYSA-N
XLogP2.03
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-ethyl-7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane 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-ethyl-7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane?
The IUPAC name of 3-ethyl-7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane (CID 64870228) is 3-ethyl-7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane.
What is the SMILES notation for 3-ethyl-7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane?
The canonical SMILES for 3-ethyl-7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane is CCC1CN(CCOCC(F)(F)F)C(C)CCN1.
What is the InChIKey of 3-ethyl-7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane?
The InChIKey is JTRIGKDQMNONHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2O/c1-3-11-8-17(10(2)4-5-16-11)6-7-18-9-12(13,14)15/h10-11,16H,3-9H2,1-2H3.
What are the key properties of 3-ethyl-7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane?
3-ethyl-7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane has a molecular weight of 268.32 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diazepane is sourced from PubChem (CID 64870228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).