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

C18H11ClF3N3O2 — CID 136964685

IUPAC6-(5-acetyl-2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
SMILESCC(=O)c1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1
InChIInChI=1S/C18H11ClF3N3O2/c1-9(26)11-4-7-14(19)13(8-11)16-23-15(24-17(27)25-16)10-2-5-12(6-3-10)18(20,21)22/h2-8H,1H3,(H,23,24,25,27)
InChIKeyRDLQGPHCFJSWEU-UHFFFAOYSA-N
MW393.75 g/mol
LogP4.37
Rot. Bonds3

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

6-(5-acetyl-2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one (PubChem CID 136964685) has the molecular formula C18H11ClF3N3O2 and a molecular weight of 393.75 g/mol. Its IUPAC name is 6-(5-acetyl-2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-(5-acetyl-2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
PubChem CID136964685
Molecular FormulaC18H11ClF3N3O2
Molecular Weight393.75 g/mol
Exact Mass393.05
IUPAC Name6-(5-acetyl-2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
SMILESCC(=O)c1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1
InChIInChI=1S/C18H11ClF3N3O2/c1-9(26)11-4-7-14(19)13(8-11)16-23-15(24-17(27)25-16)10-2-5-12(6-3-10)18(20,21)22/h2-8H,1H3,(H,23,24,25,27)
InChIKeyRDLQGPHCFJSWEU-UHFFFAOYSA-N
XLogP4.37
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.75
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorobenzenecarboximidoyl)-3-[[2-oxo-5-(trifluoromethyl)pyridin-1-yl]methyl]benzamide
CID 2746492
N-[2-[[amino-(4-methylphenyl)methylidene]amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-chlorobenzamide
CID 587093
4-Chloro-N-[2,2,2-trifluoro-1-[(4-methyl-benzimidoyl)-amino]-1-trifluoromethyl-ethyl]-benzamide
CID 9603097
6-(2-chloro-5-methylphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 136964678
4-methyl-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]benzamide
CID 136964684
2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]-N-methylacetamide
CID 136964693
2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]-N,N-dimethylacetamide
CID 136964695
N-tert-butyl-2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]acetamide
CID 136964696
6-(2-chloro-5-ethylphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 138483008
6-[2-chloro-5-(5,5,5-trifluoro-2-imino-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,4-dimethylphenyl)-1H-1,3,5-triazin-2-one
CID 138483013
6-[2-chloro-5-[(4R)-5,5,5-trifluoro-4-methoxy-4-methyl-3-oxopentyl]phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 146739130
6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,5-dimethylphenyl)-1H-1,3,5-triazin-2-one
CID 146791980

Frequently Asked Questions

What is the IUPAC name of 6-(5-acetyl-2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-(5-acetyl-2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one (CID 136964685) is 6-(5-acetyl-2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-(5-acetyl-2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-(5-acetyl-2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one is CC(=O)c1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1.
What is the InChIKey of 6-(5-acetyl-2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The InChIKey is RDLQGPHCFJSWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N3O2/c1-9(26)11-4-7-14(19)13(8-11)16-23-15(24-17(27)25-16)10-2-5-12(6-3-10)18(20,21)22/h2-8H,1H3,(H,23,24,25,27).
What are the key properties of 6-(5-acetyl-2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
6-(5-acetyl-2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one has a molecular weight of 393.75 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-acetyl-2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 136964685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).