N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-yl]methanamine

C8H13F3N4O — CID 62444658

IUPACN-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-yl]methanamine
SMILESCNCc1cn(CCOCC(F)(F)F)nn1
InChIInChI=1S/C8H13F3N4O/c1-12-4-7-5-15(14-13-7)2-3-16-6-8(9,10)11/h5,12H,2-4,6H2,1H3
InChIKeyDANMINISTLUJLL-UHFFFAOYSA-N
MW238.21 g/mol
LogP0.58
Rot. Bonds6

About N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-yl]methanamine

N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-yl]methanamine (PubChem CID 62444658) has the molecular formula C8H13F3N4O and a molecular weight of 238.21 g/mol. Its IUPAC name is N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-yl]methanamine
PubChem CID62444658
Molecular FormulaC8H13F3N4O
Molecular Weight238.21 g/mol
Exact Mass238.10
IUPAC NameN-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-yl]methanamine
SMILESCNCc1cn(CCOCC(F)(F)F)nn1
InChIInChI=1S/C8H13F3N4O/c1-12-4-7-5-15(14-13-7)2-3-16-6-8(9,10)11/h5,12H,2-4,6H2,1H3
InChIKeyDANMINISTLUJLL-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'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-yl]methanamine?
The IUPAC name of N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-yl]methanamine (CID 62444658) is N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-yl]methanamine.
What is the SMILES notation for N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-yl]methanamine?
The canonical SMILES for N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-yl]methanamine is CNCc1cn(CCOCC(F)(F)F)nn1.
What is the InChIKey of N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-yl]methanamine?
The InChIKey is DANMINISTLUJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4O/c1-12-4-7-5-15(14-13-7)2-3-16-6-8(9,10)11/h5,12H,2-4,6H2,1H3.
What are the key properties of N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-yl]methanamine?
N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-yl]methanamine 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 N-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-yl]methanamine is sourced from PubChem (CID 62444658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).