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

C20H17ClF3N3O2 — CID 136964798

IUPAC6-(2-butoxy-6-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
SMILESCCCCOc1cccc(Cl)c1-c1nc(-c2ccc(C(F)(F)F)cc2)nc(=O)[nH]1
InChIInChI=1S/C20H17ClF3N3O2/c1-2-3-11-29-15-6-4-5-14(21)16(15)18-25-17(26-19(28)27-18)12-7-9-13(10-8-12)20(22,23)24/h4-10H,2-3,11H2,1H3,(H,25,26,27,28)
InChIKeyPCTURGOPILPODF-UHFFFAOYSA-N
MW423.82 g/mol
LogP5.35
Rot. Bonds6

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

6-(2-butoxy-6-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one (PubChem CID 136964798) has the molecular formula C20H17ClF3N3O2 and a molecular weight of 423.82 g/mol. Its IUPAC name is 6-(2-butoxy-6-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-(2-butoxy-6-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
PubChem CID136964798
Molecular FormulaC20H17ClF3N3O2
Molecular Weight423.82 g/mol
Exact Mass423.10
IUPAC Name6-(2-butoxy-6-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
SMILESCCCCOc1cccc(Cl)c1-c1nc(-c2ccc(C(F)(F)F)cc2)nc(=O)[nH]1
InChIInChI=1S/C20H17ClF3N3O2/c1-2-3-11-29-15-6-4-5-14(21)16(15)18-25-17(26-19(28)27-18)12-7-9-13(10-8-12)20(22,23)24/h4-10H,2-3,11H2,1H3,(H,25,26,27,28)
InChIKeyPCTURGOPILPODF-UHFFFAOYSA-N
XLogP5.35
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.82
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-butoxy-6-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-(2-butoxy-6-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one (CID 136964798) is 6-(2-butoxy-6-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-(2-butoxy-6-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-(2-butoxy-6-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one is CCCCOc1cccc(Cl)c1-c1nc(-c2ccc(C(F)(F)F)cc2)nc(=O)[nH]1.
What is the InChIKey of 6-(2-butoxy-6-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The InChIKey is PCTURGOPILPODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O2/c1-2-3-11-29-15-6-4-5-14(21)16(15)18-25-17(26-19(28)27-18)12-7-9-13(10-8-12)20(22,23)24/h4-10H,2-3,11H2,1H3,(H,25,26,27,28).
What are the key properties of 6-(2-butoxy-6-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
6-(2-butoxy-6-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one has a molecular weight of 423.82 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-butoxy-6-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 136964798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).