3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-2-one

C11H19F3N2O2 — CID 63258428

IUPAC3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-2-one
SMILESCC1NCCCN(CCCOCC(F)(F)F)C1=O
InChIInChI=1S/C11H19F3N2O2/c1-9-10(17)16(5-2-4-15-9)6-3-7-18-8-11(12,13)14/h9,15H,2-8H2,1H3
InChIKeyGWGHBAZXIHCIJR-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.17
Rot. Bonds5

About 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-2-one

3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-2-one (PubChem CID 63258428) has the molecular formula C11H19F3N2O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-2-one
PubChem CID63258428
Molecular FormulaC11H19F3N2O2
Molecular Weight268.28 g/mol
Exact Mass268.14
IUPAC Name3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-2-one
SMILESCC1NCCCN(CCCOCC(F)(F)F)C1=O
InChIInChI=1S/C11H19F3N2O2/c1-9-10(17)16(5-2-4-15-9)6-3-7-18-8-11(12,13)14/h9,15H,2-8H2,1H3
InChIKeyGWGHBAZXIHCIJR-UHFFFAOYSA-N
XLogP1.17
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-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-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-2-one?
The IUPAC name of 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-2-one (CID 63258428) is 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-2-one.
What is the SMILES notation for 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-2-one?
The canonical SMILES for 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-2-one is CC1NCCCN(CCCOCC(F)(F)F)C1=O.
What is the InChIKey of 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-2-one?
The InChIKey is GWGHBAZXIHCIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O2/c1-9-10(17)16(5-2-4-15-9)6-3-7-18-8-11(12,13)14/h9,15H,2-8H2,1H3.
What are the key properties of 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-2-one?
3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-2-one has a molecular weight of 268.28 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-2-one is sourced from PubChem (CID 63258428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).