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

C18H11F6N3O — CID 136964682

IUPAC6-[2-methyl-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
SMILESCc1ccc(C(F)(F)F)cc1-c1nc(-c2ccc(C(F)(F)F)cc2)nc(=O)[nH]1
InChIInChI=1S/C18H11F6N3O/c1-9-2-5-12(18(22,23)24)8-13(9)15-25-14(26-16(28)27-15)10-3-6-11(7-4-10)17(19,20)21/h2-8H,1H3,(H,25,26,27,28)
InChIKeyZVDBJNRDERHELN-UHFFFAOYSA-N
MW399.29 g/mol
LogP4.84
Rot. Bonds2

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

6-[2-methyl-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one (PubChem CID 136964682) has the molecular formula C18H11F6N3O and a molecular weight of 399.29 g/mol. Its IUPAC name is 6-[2-methyl-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-[2-methyl-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
PubChem CID136964682
Molecular FormulaC18H11F6N3O
Molecular Weight399.29 g/mol
Exact Mass399.08
IUPAC Name6-[2-methyl-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
SMILESCc1ccc(C(F)(F)F)cc1-c1nc(-c2ccc(C(F)(F)F)cc2)nc(=O)[nH]1
InChIInChI=1S/C18H11F6N3O/c1-9-2-5-12(18(22,23)24)8-13(9)15-25-14(26-16(28)27-15)10-3-6-11(7-4-10)17(19,20)21/h2-8H,1H3,(H,25,26,27,28)
InChIKeyZVDBJNRDERHELN-UHFFFAOYSA-N
XLogP4.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,6-Bis(4-methylphenyl)-1,3,5-triazin-2(1H)-one
CID 135402212
4-(4-Methylphenyl)-6-(2,4-dimethylphenyl)-imino-4-trifluoromethyl-3,4-dihydro-1,3,5-triazino[2,1-a]-isoindol-2-one
CID 129740822
6-(4-methylphenyl)-4-phenyl-1H-1,3,5-triazin-2-one
CID 137286130
N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]acetamide
CID 16730999
N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-2,3-dimethylbenzenecarboximidamide
CID 123146985
N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-2,5-dimethylbenzenecarboximidamide
CID 123871489
4-[amino(trifluoromethyl)amino]-6-(2-ethylphenyl)-1H-1,3,5-triazin-2-one
CID 135609582
4-[amino(trifluoromethyl)amino]-6-(2,6-dimethylphenyl)-1H-1,3,5-triazin-2-one
CID 135609606
4-[amino(trifluoromethyl)amino]-6-(2-methylphenyl)-1H-1,3,5-triazin-2-one
CID 135609633
4-[amino(trifluoromethyl)amino]-6-(2,6-diethylphenyl)-1H-1,3,5-triazin-2-one
CID 135609635
6-(2,6-dimethylphenyl)-4-[2-(trifluoromethyl)hydrazinyl]-1H-1,3,5-triazin-2-one
CID 136099015
3-[2-(4-ethyl-3,5-difluorophenyl)phenyl]-4H-1,2,4-oxadiazol-5-one
CID 136146857

Frequently Asked Questions

What is the IUPAC name of 6-[2-methyl-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-[2-methyl-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one (CID 136964682) is 6-[2-methyl-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-[2-methyl-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-[2-methyl-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one is Cc1ccc(C(F)(F)F)cc1-c1nc(-c2ccc(C(F)(F)F)cc2)nc(=O)[nH]1.
What is the InChIKey of 6-[2-methyl-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The InChIKey is ZVDBJNRDERHELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F6N3O/c1-9-2-5-12(18(22,23)24)8-13(9)15-25-14(26-16(28)27-15)10-3-6-11(7-4-10)17(19,20)21/h2-8H,1H3,(H,25,26,27,28).
What are the key properties of 6-[2-methyl-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
6-[2-methyl-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one has a molecular weight of 399.29 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-methyl-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 136964682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).