6-(5-fluoro-2-methylphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one

C17H11F4N3O — CID 136964674

IUPAC6-(5-fluoro-2-methylphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
SMILESCc1ccc(F)cc1-c1nc(-c2ccc(C(F)(F)F)cc2)nc(=O)[nH]1
InChIInChI=1S/C17H11F4N3O/c1-9-2-7-12(18)8-13(9)15-22-14(23-16(25)24-15)10-3-5-11(6-4-10)17(19,20)21/h2-8H,1H3,(H,22,23,24,25)
InChIKeyDLXLYMZAYRZISI-UHFFFAOYSA-N
MW349.29 g/mol
LogP3.97
Rot. Bonds2

About 6-(5-fluoro-2-methylphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one

6-(5-fluoro-2-methylphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one (PubChem CID 136964674) has the molecular formula C17H11F4N3O and a molecular weight of 349.29 g/mol. Its IUPAC name is 6-(5-fluoro-2-methylphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-(5-fluoro-2-methylphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
PubChem CID136964674
Molecular FormulaC17H11F4N3O
Molecular Weight349.29 g/mol
Exact Mass349.08
IUPAC Name6-(5-fluoro-2-methylphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
SMILESCc1ccc(F)cc1-c1nc(-c2ccc(C(F)(F)F)cc2)nc(=O)[nH]1
InChIInChI=1S/C17H11F4N3O/c1-9-2-7-12(18)8-13(9)15-22-14(23-16(25)24-15)10-3-5-11(6-4-10)17(19,20)21/h2-8H,1H3,(H,22,23,24,25)
InChIKeyDLXLYMZAYRZISI-UHFFFAOYSA-N
XLogP3.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(5-fluoro-2-methylphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-(5-fluoro-2-methylphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one (CID 136964674) is 6-(5-fluoro-2-methylphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-(5-fluoro-2-methylphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-(5-fluoro-2-methylphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one is Cc1ccc(F)cc1-c1nc(-c2ccc(C(F)(F)F)cc2)nc(=O)[nH]1.
What is the InChIKey of 6-(5-fluoro-2-methylphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The InChIKey is DLXLYMZAYRZISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4N3O/c1-9-2-7-12(18)8-13(9)15-22-14(23-16(25)24-15)10-3-5-11(6-4-10)17(19,20)21/h2-8H,1H3,(H,22,23,24,25).
What are the key properties of 6-(5-fluoro-2-methylphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
6-(5-fluoro-2-methylphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one has a molecular weight of 349.29 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-fluoro-2-methylphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 136964674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).