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

C12H9ClF4N4O2 — CID 166939882

IUPAC2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide
SMILESCN(C(=O)COc1ccc(F)cc1Cl)c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C12H9ClF4N4O2/c1-21(11-18-10(19-20-11)12(15,16)17)9(22)5-23-8-3-2-6(14)4-7(8)13/h2-4H,5H2,1H3,(H,18,19,20)
InChIKeySCBIDBDUCZRTRA-UHFFFAOYSA-N
MW352.68 g/mol
LogP2.66
Rot. Bonds4

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

2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide (PubChem CID 166939882) has the molecular formula C12H9ClF4N4O2 and a molecular weight of 352.68 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide
PubChem CID166939882
Molecular FormulaC12H9ClF4N4O2
Molecular Weight352.68 g/mol
Exact Mass352.04
IUPAC Name2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide
SMILESCN(C(=O)COc1ccc(F)cc1Cl)c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C12H9ClF4N4O2/c1-21(11-18-10(19-20-11)12(15,16)17)9(22)5-23-8-3-2-6(14)4-7(8)13/h2-4H,5H2,1H3,(H,18,19,20)
InChIKeySCBIDBDUCZRTRA-UHFFFAOYSA-N
XLogP2.66
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.68
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide (CID 166939882) is 2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide is CN(C(=O)COc1ccc(F)cc1Cl)c1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide?
The InChIKey is SCBIDBDUCZRTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF4N4O2/c1-21(11-18-10(19-20-11)12(15,16)17)9(22)5-23-8-3-2-6(14)4-7(8)13/h2-4H,5H2,1H3,(H,18,19,20).
What are the key properties of 2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide?
2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide has a molecular weight of 352.68 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 166939882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).