2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide

C13H11ClF4N4O2 — CID 166940154

IUPAC2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide
SMILESCN(C(=O)COc1ccc(F)cc1Cl)c1nc(C(F)(F)F)nn1C
InChIInChI=1S/C13H11ClF4N4O2/c1-21(12-19-11(13(16,17)18)20-22(12)2)10(23)6-24-9-4-3-7(15)5-8(9)14/h3-5H,6H2,1-2H3
InChIKeyDYGRATRCVUEOIJ-UHFFFAOYSA-N
MW366.70 g/mol
LogP2.67
Rot. Bonds4

About 2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide

2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide (PubChem CID 166940154) has the molecular formula C13H11ClF4N4O2 and a molecular weight of 366.70 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide
PubChem CID166940154
Molecular FormulaC13H11ClF4N4O2
Molecular Weight366.70 g/mol
Exact Mass366.05
IUPAC Name2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide
SMILESCN(C(=O)COc1ccc(F)cc1Cl)c1nc(C(F)(F)F)nn1C
InChIInChI=1S/C13H11ClF4N4O2/c1-21(12-19-11(13(16,17)18)20-22(12)2)10(23)6-24-9-4-3-7(15)5-8(9)14/h3-5H,6H2,1-2H3
InChIKeyDYGRATRCVUEOIJ-UHFFFAOYSA-N
XLogP2.67
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.70
LogP ≤ 52.67
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-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide (CID 166940154) is 2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide is CN(C(=O)COc1ccc(F)cc1Cl)c1nc(C(F)(F)F)nn1C.
What is the InChIKey of 2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide?
The InChIKey is DYGRATRCVUEOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF4N4O2/c1-21(12-19-11(13(16,17)18)20-22(12)2)10(23)6-24-9-4-3-7(15)5-8(9)14/h3-5H,6H2,1-2H3.
What are the key properties of 2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide?
2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide has a molecular weight of 366.70 g/mol, XLogP of 2.67, 4 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-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 166940154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).