2-methoxy-N-[[1-(2,2,2-trifluoroethyl)triazol-4-yl]methyl]ethanamine

C8H13F3N4O — CID 66192481

IUPAC2-methoxy-N-[[1-(2,2,2-trifluoroethyl)triazol-4-yl]methyl]ethanamine
SMILESCOCCNCc1cn(CC(F)(F)F)nn1
InChIInChI=1S/C8H13F3N4O/c1-16-3-2-12-4-7-5-15(14-13-7)6-8(9,10)11/h5,12H,2-4,6H2,1H3
InChIKeyVOAOXYGMLJXRHB-UHFFFAOYSA-N
MW238.21 g/mol
LogP0.58
Rot. Bonds6

About 2-methoxy-N-[[1-(2,2,2-trifluoroethyl)triazol-4-yl]methyl]ethanamine

2-methoxy-N-[[1-(2,2,2-trifluoroethyl)triazol-4-yl]methyl]ethanamine (PubChem CID 66192481) has the molecular formula C8H13F3N4O and a molecular weight of 238.21 g/mol. Its IUPAC name is 2-methoxy-N-[[1-(2,2,2-trifluoroethyl)triazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[1-(2,2,2-trifluoroethyl)triazol-4-yl]methyl]ethanamine
PubChem CID66192481
Molecular FormulaC8H13F3N4O
Molecular Weight238.21 g/mol
Exact Mass238.10
IUPAC Name2-methoxy-N-[[1-(2,2,2-trifluoroethyl)triazol-4-yl]methyl]ethanamine
SMILESCOCCNCc1cn(CC(F)(F)F)nn1
InChIInChI=1S/C8H13F3N4O/c1-16-3-2-12-4-7-5-15(14-13-7)6-8(9,10)11/h5,12H,2-4,6H2,1H3
InChIKeyVOAOXYGMLJXRHB-UHFFFAOYSA-N
XLogP0.58
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methoxy-N-[[1-(2,2,2-trifluoroethyl)triazol-4-yl]methyl]ethanamine 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 2-methoxy-N-[[1-(2,2,2-trifluoroethyl)triazol-4-yl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[1-(2,2,2-trifluoroethyl)triazol-4-yl]methyl]ethanamine (CID 66192481) is 2-methoxy-N-[[1-(2,2,2-trifluoroethyl)triazol-4-yl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[1-(2,2,2-trifluoroethyl)triazol-4-yl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[1-(2,2,2-trifluoroethyl)triazol-4-yl]methyl]ethanamine is COCCNCc1cn(CC(F)(F)F)nn1.
What is the InChIKey of 2-methoxy-N-[[1-(2,2,2-trifluoroethyl)triazol-4-yl]methyl]ethanamine?
The InChIKey is VOAOXYGMLJXRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4O/c1-16-3-2-12-4-7-5-15(14-13-7)6-8(9,10)11/h5,12H,2-4,6H2,1H3.
What are the key properties of 2-methoxy-N-[[1-(2,2,2-trifluoroethyl)triazol-4-yl]methyl]ethanamine?
2-methoxy-N-[[1-(2,2,2-trifluoroethyl)triazol-4-yl]methyl]ethanamine has a molecular weight of 238.21 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[1-(2,2,2-trifluoroethyl)triazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 66192481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).