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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Related Compounds

2-[2-[2-[2-[4-(Methylaminomethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanol
CID 101793833
3-[(1-Tert-butyltriazol-4-yl)methylamino]-2,2-difluoropropan-1-ol
CID 103527702
1-[1-(3-fluoropropyl)triazol-4-yl]-N-methylmethanamine
CID 81111092
[1-(2-Ethoxy-2-oxoethyl)triazol-4-yl]methylazanium;2,2,2-trifluoroacetate
CID 89801912
Ethyl 2-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]acetate
CID 126666292
Ethyl 2-[4-(aminomethyl)triazol-1-yl]acetate;2,2,2-trifluoroacetic acid
CID 171924374
N-[[1-(difluoromethyl)triazol-4-yl]methyl]propan-2-amine
CID 172205535
N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-yl]methyl]ethanamine
CID 55073206
2-methyl-N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-yl]methyl]propan-2-amine
CID 55073252
N-[[1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]triazol-4-yl]methyl]propan-2-amine
CID 55073710
N-methyl-1-[1-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]triazol-4-yl]methanamine
CID 55077557
[1-[2-(2,2,3,3-Tetrafluoropropoxy)ethyl]triazol-4-yl]methanamine
CID 55077603

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).