1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane

C10H19F3N2O — CID 61490675

IUPAC1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane
SMILESFC(F)(F)COCCCN1CCCNCC1
InChIInChI=1S/C10H19F3N2O/c11-10(12,13)9-16-8-2-6-15-5-1-3-14-4-7-15/h14H,1-9H2
InChIKeyJBNDMLYAWPONPQ-UHFFFAOYSA-N
MW240.27 g/mol
LogP1.25
Rot. Bonds5

About 1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane

1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane (PubChem CID 61490675) has the molecular formula C10H19F3N2O and a molecular weight of 240.27 g/mol. Its IUPAC name is 1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane
PubChem CID61490675
Molecular FormulaC10H19F3N2O
Molecular Weight240.27 g/mol
Exact Mass240.14
IUPAC Name1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane
SMILESFC(F)(F)COCCCN1CCCNCC1
InChIInChI=1S/C10H19F3N2O/c11-10(12,13)9-16-8-2-6-15-5-1-3-14-4-7-15/h14H,1-9H2
InChIKeyJBNDMLYAWPONPQ-UHFFFAOYSA-N
XLogP1.25
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-(2,2,2-trifluoroethoxy)propyl]-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 1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane?
The IUPAC name of 1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane (CID 61490675) is 1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane.
What is the SMILES notation for 1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane?
The canonical SMILES for 1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane is FC(F)(F)COCCCN1CCCNCC1.
What is the InChIKey of 1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane?
The InChIKey is JBNDMLYAWPONPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N2O/c11-10(12,13)9-16-8-2-6-15-5-1-3-14-4-7-15/h14H,1-9H2.
What are the key properties of 1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane?
1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane has a molecular weight of 240.27 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepane is sourced from PubChem (CID 61490675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).