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

C18H13F4N3O — CID 136964775

IUPAC6-(2,6-dimethylphenyl)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
SMILESCc1cccc(C)c1-c1nc(-c2ccc(C(F)(F)F)cc2F)nc(=O)[nH]1
InChIInChI=1S/C18H13F4N3O/c1-9-4-3-5-10(2)14(9)16-23-15(24-17(26)25-16)12-7-6-11(8-13(12)19)18(20,21)22/h3-8H,1-2H3,(H,23,24,25,26)
InChIKeyVVSBKEZPSCVRJV-UHFFFAOYSA-N
MW363.31 g/mol
LogP4.27
Rot. Bonds2

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

6-(2,6-dimethylphenyl)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one (PubChem CID 136964775) has the molecular formula C18H13F4N3O and a molecular weight of 363.31 g/mol. Its IUPAC name is 6-(2,6-dimethylphenyl)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-(2,6-dimethylphenyl)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
PubChem CID136964775
Molecular FormulaC18H13F4N3O
Molecular Weight363.31 g/mol
Exact Mass363.10
IUPAC Name6-(2,6-dimethylphenyl)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
SMILESCc1cccc(C)c1-c1nc(-c2ccc(C(F)(F)F)cc2F)nc(=O)[nH]1
InChIInChI=1S/C18H13F4N3O/c1-9-4-3-5-10(2)14(9)16-23-15(24-17(26)25-16)12-7-6-11(8-13(12)19)18(20,21)22/h3-8H,1-2H3,(H,23,24,25,26)
InChIKeyVVSBKEZPSCVRJV-UHFFFAOYSA-N
XLogP4.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.31
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dimethylphenyl)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-(2,6-dimethylphenyl)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one (CID 136964775) is 6-(2,6-dimethylphenyl)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-(2,6-dimethylphenyl)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-(2,6-dimethylphenyl)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one is Cc1cccc(C)c1-c1nc(-c2ccc(C(F)(F)F)cc2F)nc(=O)[nH]1.
What is the InChIKey of 6-(2,6-dimethylphenyl)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The InChIKey is VVSBKEZPSCVRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N3O/c1-9-4-3-5-10(2)14(9)16-23-15(24-17(26)25-16)12-7-6-11(8-13(12)19)18(20,21)22/h3-8H,1-2H3,(H,23,24,25,26).
What are the key properties of 6-(2,6-dimethylphenyl)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
6-(2,6-dimethylphenyl)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one has a molecular weight of 363.31 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dimethylphenyl)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 136964775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).