2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine

C13H16ClFN4O — CID 75439736

IUPAC2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
SMILESCN(CCOc1ccc(F)cc1Cl)Cc1ncnn1C
InChIInChI=1S/C13H16ClFN4O/c1-18(8-13-16-9-17-19(13)2)5-6-20-12-4-3-10(15)7-11(12)14/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyHBLGRLIARRUBLW-UHFFFAOYSA-N
MW298.75 g/mol
LogP2.12
Rot. Bonds6

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

2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine (PubChem CID 75439736) has the molecular formula C13H16ClFN4O and a molecular weight of 298.75 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
PubChem CID75439736
Molecular FormulaC13H16ClFN4O
Molecular Weight298.75 g/mol
Exact Mass298.10
IUPAC Name2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
SMILESCN(CCOc1ccc(F)cc1Cl)Cc1ncnn1C
InChIInChI=1S/C13H16ClFN4O/c1-18(8-13-16-9-17-19(13)2)5-6-20-12-4-3-10(15)7-11(12)14/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyHBLGRLIARRUBLW-UHFFFAOYSA-N
XLogP2.12
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The IUPAC name of 2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine (CID 75439736) is 2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine.
What is the SMILES notation for 2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The canonical SMILES for 2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine is CN(CCOc1ccc(F)cc1Cl)Cc1ncnn1C.
What is the InChIKey of 2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The InChIKey is HBLGRLIARRUBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN4O/c1-18(8-13-16-9-17-19(13)2)5-6-20-12-4-3-10(15)7-11(12)14/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of 2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?
2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine has a molecular weight of 298.75 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 75439736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).