diethyl-methyl-[2-(2,2,2-trifluoroethoxy)ethyl]azanium iodide

C9H19F3INO — CID 138687371

IUPACdiethyl-methyl-[2-(2,2,2-trifluoroethoxy)ethyl]azanium iodide
SMILESCC[N+](C)(CC)CCOCC(F)(F)F.[I-]
InChIInChI=1S/C9H19F3NO.HI/c1-4-13(3,5-2)6-7-14-8-9(10,11)12;/h4-8H2,1-3H3;1H/q+1;/p-1
InChIKeyMWBGVBHSKAXSDA-UHFFFAOYSA-M
MW341.16 g/mol
LogP-0.94
Rot. Bonds6

About diethyl-methyl-[2-(2,2,2-trifluoroethoxy)ethyl]azanium iodide

diethyl-methyl-[2-(2,2,2-trifluoroethoxy)ethyl]azanium iodide (PubChem CID 138687371) has the molecular formula C9H19F3INO and a molecular weight of 341.16 g/mol. Its IUPAC name is diethyl-methyl-[2-(2,2,2-trifluoroethoxy)ethyl]azanium iodide.

Molecular Properties

Compound Namediethyl-methyl-[2-(2,2,2-trifluoroethoxy)ethyl]azanium iodide
PubChem CID138687371
Molecular FormulaC9H19F3INO
Molecular Weight341.16 g/mol
Exact Mass341.05
IUPAC Namediethyl-methyl-[2-(2,2,2-trifluoroethoxy)ethyl]azanium iodide
SMILESCC[N+](C)(CC)CCOCC(F)(F)F.[I-]
InChIInChI=1S/C9H19F3NO.HI/c1-4-13(3,5-2)6-7-14-8-9(10,11)12;/h4-8H2,1-3H3;1H/q+1;/p-1
InChIKeyMWBGVBHSKAXSDA-UHFFFAOYSA-M
XLogP-0.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 5-0.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze diethyl-methyl-[2-(2,2,2-trifluoroethoxy)ethyl]azanium iodide 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 diethyl-methyl-[2-(2,2,2-trifluoroethoxy)ethyl]azanium iodide?
The IUPAC name of diethyl-methyl-[2-(2,2,2-trifluoroethoxy)ethyl]azanium iodide (CID 138687371) is diethyl-methyl-[2-(2,2,2-trifluoroethoxy)ethyl]azanium iodide.
What is the SMILES notation for diethyl-methyl-[2-(2,2,2-trifluoroethoxy)ethyl]azanium iodide?
The canonical SMILES for diethyl-methyl-[2-(2,2,2-trifluoroethoxy)ethyl]azanium iodide is CC[N+](C)(CC)CCOCC(F)(F)F.[I-].
What is the InChIKey of diethyl-methyl-[2-(2,2,2-trifluoroethoxy)ethyl]azanium iodide?
The InChIKey is MWBGVBHSKAXSDA-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H19F3NO.HI/c1-4-13(3,5-2)6-7-14-8-9(10,11)12;/h4-8H2,1-3H3;1H/q+1;/p-1.
What are the key properties of diethyl-methyl-[2-(2,2,2-trifluoroethoxy)ethyl]azanium iodide?
diethyl-methyl-[2-(2,2,2-trifluoroethoxy)ethyl]azanium iodide has a molecular weight of 341.16 g/mol, XLogP of -0.94, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-methyl-[2-(2,2,2-trifluoroethoxy)ethyl]azanium iodide is sourced from PubChem (CID 138687371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).