1-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethanone

C12H9F4N3O — CID 61227471

IUPAC1-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethanone
SMILESCC(=O)c1nnn(-c2ccc(F)c(C(F)(F)F)c2)c1C
InChIInChI=1S/C12H9F4N3O/c1-6-11(7(2)20)17-18-19(6)8-3-4-10(13)9(5-8)12(14,15)16/h3-5H,1-2H3
InChIKeyJNNFTYLGDOUKAR-UHFFFAOYSA-N
MW287.22 g/mol
LogP2.94
Rot. Bonds2

About 1-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethanone

1-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethanone (PubChem CID 61227471) has the molecular formula C12H9F4N3O and a molecular weight of 287.22 g/mol. Its IUPAC name is 1-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethanone
PubChem CID61227471
Molecular FormulaC12H9F4N3O
Molecular Weight287.22 g/mol
Exact Mass287.07
IUPAC Name1-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethanone
SMILESCC(=O)c1nnn(-c2ccc(F)c(C(F)(F)F)c2)c1C
InChIInChI=1S/C12H9F4N3O/c1-6-11(7(2)20)17-18-19(6)8-3-4-10(13)9(5-8)12(14,15)16/h3-5H,1-2H3
InChIKeyJNNFTYLGDOUKAR-UHFFFAOYSA-N
XLogP2.94
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethanone?
The IUPAC name of 1-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethanone (CID 61227471) is 1-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethanone?
The canonical SMILES for 1-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethanone is CC(=O)c1nnn(-c2ccc(F)c(C(F)(F)F)c2)c1C.
What is the InChIKey of 1-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethanone?
The InChIKey is JNNFTYLGDOUKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F4N3O/c1-6-11(7(2)20)17-18-19(6)8-3-4-10(13)9(5-8)12(14,15)16/h3-5H,1-2H3.
What are the key properties of 1-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethanone?
1-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethanone has a molecular weight of 287.22 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethanone is sourced from PubChem (CID 61227471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).