N-[[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]ethanamine

C13H16ClFN4O — CID 62449912

IUPACN-[[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(CCOc2ccc(F)cc2Cl)nn1
InChIInChI=1S/C13H16ClFN4O/c1-2-16-8-11-9-19(18-17-11)5-6-20-13-4-3-10(15)7-12(13)14/h3-4,7,9,16H,2,5-6,8H2,1H3
InChIKeyAAODJMSDHZWAKH-UHFFFAOYSA-N
MW298.75 g/mol
LogP2.26
Rot. Bonds7

About N-[[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]ethanamine

N-[[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]ethanamine (PubChem CID 62449912) has the molecular formula C13H16ClFN4O and a molecular weight of 298.75 g/mol. Its IUPAC name is N-[[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]ethanamine
PubChem CID62449912
Molecular FormulaC13H16ClFN4O
Molecular Weight298.75 g/mol
Exact Mass298.10
IUPAC NameN-[[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(CCOc2ccc(F)cc2Cl)nn1
InChIInChI=1S/C13H16ClFN4O/c1-2-16-8-11-9-19(18-17-11)5-6-20-13-4-3-10(15)7-12(13)14/h3-4,7,9,16H,2,5-6,8H2,1H3
InChIKeyAAODJMSDHZWAKH-UHFFFAOYSA-N
XLogP2.26
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]ethanamine (CID 62449912) is N-[[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]ethanamine is CCNCc1cn(CCOc2ccc(F)cc2Cl)nn1.
What is the InChIKey of N-[[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]ethanamine?
The InChIKey is AAODJMSDHZWAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN4O/c1-2-16-8-11-9-19(18-17-11)5-6-20-13-4-3-10(15)7-12(13)14/h3-4,7,9,16H,2,5-6,8H2,1H3.
What are the key properties of N-[[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]ethanamine?
N-[[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]ethanamine has a molecular weight of 298.75 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 62449912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).