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

C12H14ClFN4O — CID 62449911

IUPAC1-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]-N-methylmethanamine
SMILESCNCc1cn(CCOc2ccc(F)cc2Cl)nn1
InChIInChI=1S/C12H14ClFN4O/c1-15-7-10-8-18(17-16-10)4-5-19-12-3-2-9(14)6-11(12)13/h2-3,6,8,15H,4-5,7H2,1H3
InChIKeyGJIZJGIZUVJMSJ-UHFFFAOYSA-N
MW284.72 g/mol
LogP1.87
Rot. Bonds6

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

1-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]-N-methylmethanamine (PubChem CID 62449911) has the molecular formula C12H14ClFN4O and a molecular weight of 284.72 g/mol. Its IUPAC name is 1-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]-N-methylmethanamine
PubChem CID62449911
Molecular FormulaC12H14ClFN4O
Molecular Weight284.72 g/mol
Exact Mass284.08
IUPAC Name1-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]-N-methylmethanamine
SMILESCNCc1cn(CCOc2ccc(F)cc2Cl)nn1
InChIInChI=1S/C12H14ClFN4O/c1-15-7-10-8-18(17-16-10)4-5-19-12-3-2-9(14)6-11(12)13/h2-3,6,8,15H,4-5,7H2,1H3
InChIKeyGJIZJGIZUVJMSJ-UHFFFAOYSA-N
XLogP1.87
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.72
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]-N-methylmethanamine (CID 62449911) is 1-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]-N-methylmethanamine is CNCc1cn(CCOc2ccc(F)cc2Cl)nn1.
What is the InChIKey of 1-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]-N-methylmethanamine?
The InChIKey is GJIZJGIZUVJMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN4O/c1-15-7-10-8-18(17-16-10)4-5-19-12-3-2-9(14)6-11(12)13/h2-3,6,8,15H,4-5,7H2,1H3.
What are the key properties of 1-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]-N-methylmethanamine?
1-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]-N-methylmethanamine has a molecular weight of 284.72 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazol-4-yl]-N-methylmethanamine is sourced from PubChem (CID 62449911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).