2-methoxy-N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]ethanamine

C9H15F3N4O — CID 66204200

IUPAC2-methoxy-N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]ethanamine
SMILESCOCCNCc1cn(CCC(F)(F)F)nn1
InChIInChI=1S/C9H15F3N4O/c1-17-5-3-13-6-8-7-16(15-14-8)4-2-9(10,11)12/h7,13H,2-6H2,1H3
InChIKeyAJPQFRDELZIPJR-UHFFFAOYSA-N
MW252.24 g/mol
LogP0.97
Rot. Bonds7

About 2-methoxy-N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]ethanamine

2-methoxy-N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]ethanamine (PubChem CID 66204200) has the molecular formula C9H15F3N4O and a molecular weight of 252.24 g/mol. Its IUPAC name is 2-methoxy-N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]ethanamine
PubChem CID66204200
Molecular FormulaC9H15F3N4O
Molecular Weight252.24 g/mol
Exact Mass252.12
IUPAC Name2-methoxy-N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]ethanamine
SMILESCOCCNCc1cn(CCC(F)(F)F)nn1
InChIInChI=1S/C9H15F3N4O/c1-17-5-3-13-6-8-7-16(15-14-8)4-2-9(10,11)12/h7,13H,2-6H2,1H3
InChIKeyAJPQFRDELZIPJR-UHFFFAOYSA-N
XLogP0.97
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 50.97
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-heptyltriazol-4-yl)methyl]-2-methoxyethanamine
CID 66192486
2-methyl-N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]propan-2-amine
CID 66191690
2-methoxy-N-[[1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]methyl]ethanamine
CID 66205422
N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]propan-2-amine
CID 66193569
2-[4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]triazol-1-yl]ethanol
CID 66270018
N-[[1-[2-(4,4,4-trifluorobutoxy)ethyl]triazol-4-yl]methyl]ethanamine
CID 82792791
2-methoxy-N-[[1-(oxan-4-ylmethyl)triazol-4-yl]methyl]ethanamine
CID 66205617
2-methoxy-N-[[1-[(1-propyltetrazol-5-yl)methyl]triazol-4-yl]methyl]ethanamine
CID 66204818
N-methyl-1-[1-(4,4,4-trifluorobutyl)triazol-4-yl]methanamine
CID 115519644
N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine
CID 66206441
N-[[1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine
CID 66205624
N-[[1-[(2-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine
CID 102879879

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]ethanamine (CID 66204200) is 2-methoxy-N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]ethanamine is COCCNCc1cn(CCC(F)(F)F)nn1.
What is the InChIKey of 2-methoxy-N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]ethanamine?
The InChIKey is AJPQFRDELZIPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4O/c1-17-5-3-13-6-8-7-16(15-14-8)4-2-9(10,11)12/h7,13H,2-6H2,1H3.
What are the key properties of 2-methoxy-N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]ethanamine?
2-methoxy-N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]ethanamine has a molecular weight of 252.24 g/mol, XLogP of 0.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 66204200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).