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

C11H8ClF3N4O2 — CID 166939876

IUPAC2-(2-chloro-4-fluorophenoxy)-N-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide
SMILESO=C(COc1ccc(F)cc1Cl)Nc1n[nH]c(C(F)F)n1
InChIInChI=1S/C11H8ClF3N4O2/c12-6-3-5(13)1-2-7(6)21-4-8(20)16-11-17-10(9(14)15)18-19-11/h1-3,9H,4H2,(H2,16,17,18,19,20)
InChIKeyPPBBZVDOXYVKFK-UHFFFAOYSA-N
MW320.66 g/mol
LogP2.55
Rot. Bonds5

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

2-(2-chloro-4-fluorophenoxy)-N-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide (PubChem CID 166939876) has the molecular formula C11H8ClF3N4O2 and a molecular weight of 320.66 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenoxy)-N-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenoxy)-N-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide
PubChem CID166939876
Molecular FormulaC11H8ClF3N4O2
Molecular Weight320.66 g/mol
Exact Mass320.03
IUPAC Name2-(2-chloro-4-fluorophenoxy)-N-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide
SMILESO=C(COc1ccc(F)cc1Cl)Nc1n[nH]c(C(F)F)n1
InChIInChI=1S/C11H8ClF3N4O2/c12-6-3-5(13)1-2-7(6)21-4-8(20)16-11-17-10(9(14)15)18-19-11/h1-3,9H,4H2,(H2,16,17,18,19,20)
InChIKeyPPBBZVDOXYVKFK-UHFFFAOYSA-N
XLogP2.55
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.66
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenoxy)-N-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-(2-chloro-4-fluorophenoxy)-N-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide (CID 166939876) is 2-(2-chloro-4-fluorophenoxy)-N-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-(2-chloro-4-fluorophenoxy)-N-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-(2-chloro-4-fluorophenoxy)-N-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide is O=C(COc1ccc(F)cc1Cl)Nc1n[nH]c(C(F)F)n1.
What is the InChIKey of 2-(2-chloro-4-fluorophenoxy)-N-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide?
The InChIKey is PPBBZVDOXYVKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3N4O2/c12-6-3-5(13)1-2-7(6)21-4-8(20)16-11-17-10(9(14)15)18-19-11/h1-3,9H,4H2,(H2,16,17,18,19,20).
What are the key properties of 2-(2-chloro-4-fluorophenoxy)-N-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide?
2-(2-chloro-4-fluorophenoxy)-N-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide has a molecular weight of 320.66 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenoxy)-N-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 166939876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).