N-[[1-[2-(4,4,4-trifluorobutoxy)ethyl]triazol-4-yl]methyl]ethanamine

C11H19F3N4O — CID 82792791

IUPACN-[[1-[2-(4,4,4-trifluorobutoxy)ethyl]triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(CCOCCCC(F)(F)F)nn1
InChIInChI=1S/C11H19F3N4O/c1-2-15-8-10-9-18(17-16-10)5-7-19-6-3-4-11(12,13)14/h9,15H,2-8H2,1H3
InChIKeyDQCNDEPIZAOHPF-UHFFFAOYSA-N
MW280.29 g/mol
LogP1.75
Rot. Bonds9

About N-[[1-[2-(4,4,4-trifluorobutoxy)ethyl]triazol-4-yl]methyl]ethanamine

N-[[1-[2-(4,4,4-trifluorobutoxy)ethyl]triazol-4-yl]methyl]ethanamine (PubChem CID 82792791) has the molecular formula C11H19F3N4O and a molecular weight of 280.29 g/mol. Its IUPAC name is N-[[1-[2-(4,4,4-trifluorobutoxy)ethyl]triazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[2-(4,4,4-trifluorobutoxy)ethyl]triazol-4-yl]methyl]ethanamine
PubChem CID82792791
Molecular FormulaC11H19F3N4O
Molecular Weight280.29 g/mol
Exact Mass280.15
IUPAC NameN-[[1-[2-(4,4,4-trifluorobutoxy)ethyl]triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(CCOCCCC(F)(F)F)nn1
InChIInChI=1S/C11H19F3N4O/c1-2-15-8-10-9-18(17-16-10)5-7-19-6-3-4-11(12,13)14/h9,15H,2-8H2,1H3
InChIKeyDQCNDEPIZAOHPF-UHFFFAOYSA-N
XLogP1.75
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 51.75
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

N-[[1-[2-(3,3-dimethylbutoxy)ethyl]triazol-4-yl]methyl]ethanamine
CID 66224811
N-[[1-(2-propoxyethyl)triazol-4-yl]methyl]ethanamine
CID 62450786
3-[2-[4-(ethylaminomethyl)triazol-1-yl]ethoxy]-N,N-dimethylpropan-1-amine
CID 62458826
N-[[1-[2-[(1-methylpiperidin-2-yl)methoxy]ethyl]triazol-4-yl]methyl]ethanamine
CID 65468849
2-methoxy-N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]ethanamine
CID 66204200
N-methyl-1-[1-(4,4,4-trifluorobutyl)triazol-4-yl]methanamine
CID 115519644
N-[[1-(2-cyclopropylethyl)triazol-4-yl]methyl]ethanamine
CID 66194675
2-[4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]triazol-1-yl]ethanol
CID 66270018
N-[[1-[2-(3-methoxypropoxy)ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 55073341
2-[2-[4-(methylaminomethyl)triazol-1-yl]ethoxy]ethanol
CID 66215241
1-[1-[2-(2-cyclopropylethoxy)ethyl]triazol-4-yl]-N-methylmethanamine
CID 106205756
N-[[1-[2-(2,3,6-trimethylphenoxy)ethyl]triazol-4-yl]methyl]ethanamine
CID 62485328

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(4,4,4-trifluorobutoxy)ethyl]triazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[2-(4,4,4-trifluorobutoxy)ethyl]triazol-4-yl]methyl]ethanamine (CID 82792791) is N-[[1-[2-(4,4,4-trifluorobutoxy)ethyl]triazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[2-(4,4,4-trifluorobutoxy)ethyl]triazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[2-(4,4,4-trifluorobutoxy)ethyl]triazol-4-yl]methyl]ethanamine is CCNCc1cn(CCOCCCC(F)(F)F)nn1.
What is the InChIKey of N-[[1-[2-(4,4,4-trifluorobutoxy)ethyl]triazol-4-yl]methyl]ethanamine?
The InChIKey is DQCNDEPIZAOHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N4O/c1-2-15-8-10-9-18(17-16-10)5-7-19-6-3-4-11(12,13)14/h9,15H,2-8H2,1H3.
What are the key properties of N-[[1-[2-(4,4,4-trifluorobutoxy)ethyl]triazol-4-yl]methyl]ethanamine?
N-[[1-[2-(4,4,4-trifluorobutoxy)ethyl]triazol-4-yl]methyl]ethanamine has a molecular weight of 280.29 g/mol, XLogP of 1.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(4,4,4-trifluorobutoxy)ethyl]triazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 82792791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).