1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone

C12H9F4N3O — CID 114979866

IUPAC1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
SMILESCn1ncnc1CC(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C12H9F4N3O/c1-19-11(17-6-18-19)5-10(20)7-2-3-9(13)8(4-7)12(14,15)16/h2-4,6H,5H2,1H3
InChIKeyVYJAECJTMBXOFV-UHFFFAOYSA-N
MW287.22 g/mol
LogP2.40
Rot. Bonds3

About 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone

1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone (PubChem CID 114979866) has the molecular formula C12H9F4N3O and a molecular weight of 287.22 g/mol. Its IUPAC name is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
PubChem CID114979866
Molecular FormulaC12H9F4N3O
Molecular Weight287.22 g/mol
Exact Mass287.07
IUPAC Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
SMILESCn1ncnc1CC(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C12H9F4N3O/c1-19-11(17-6-18-19)5-10(20)7-2-3-9(13)8(4-7)12(14,15)16/h2-4,6H,5H2,1H3
InChIKeyVYJAECJTMBXOFV-UHFFFAOYSA-N
XLogP2.40
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone (CID 114979866) is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone is Cn1ncnc1CC(=O)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
The InChIKey is VYJAECJTMBXOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F4N3O/c1-19-11(17-6-18-19)5-10(20)7-2-3-9(13)8(4-7)12(14,15)16/h2-4,6H,5H2,1H3.
What are the key properties of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone has a molecular weight of 287.22 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 114979866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).