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

C19H15ClF3N3O3 — CID 136964803

IUPAC6-[2-chloro-6-(2-methoxyethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
SMILESCOCCOc1cccc(Cl)c1-c1nc(-c2ccc(C(F)(F)F)cc2)nc(=O)[nH]1
InChIInChI=1S/C19H15ClF3N3O3/c1-28-9-10-29-14-4-2-3-13(20)15(14)17-24-16(25-18(27)26-17)11-5-7-12(8-6-11)19(21,22)23/h2-8H,9-10H2,1H3,(H,24,25,26,27)
InChIKeySDVSRXFQFLYUHG-UHFFFAOYSA-N
MW425.79 g/mol
LogP4.20
Rot. Bonds6

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

6-[2-chloro-6-(2-methoxyethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one (PubChem CID 136964803) has the molecular formula C19H15ClF3N3O3 and a molecular weight of 425.79 g/mol. Its IUPAC name is 6-[2-chloro-6-(2-methoxyethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-[2-chloro-6-(2-methoxyethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
PubChem CID136964803
Molecular FormulaC19H15ClF3N3O3
Molecular Weight425.79 g/mol
Exact Mass425.08
IUPAC Name6-[2-chloro-6-(2-methoxyethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
SMILESCOCCOc1cccc(Cl)c1-c1nc(-c2ccc(C(F)(F)F)cc2)nc(=O)[nH]1
InChIInChI=1S/C19H15ClF3N3O3/c1-28-9-10-29-14-4-2-3-13(20)15(14)17-24-16(25-18(27)26-17)11-5-7-12(8-6-11)19(21,22)23/h2-8H,9-10H2,1H3,(H,24,25,26,27)
InChIKeySDVSRXFQFLYUHG-UHFFFAOYSA-N
XLogP4.20
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.79
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-6-(2-methoxyethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-[2-chloro-6-(2-methoxyethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one (CID 136964803) is 6-[2-chloro-6-(2-methoxyethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-[2-chloro-6-(2-methoxyethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-[2-chloro-6-(2-methoxyethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one is COCCOc1cccc(Cl)c1-c1nc(-c2ccc(C(F)(F)F)cc2)nc(=O)[nH]1.
What is the InChIKey of 6-[2-chloro-6-(2-methoxyethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The InChIKey is SDVSRXFQFLYUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3O3/c1-28-9-10-29-14-4-2-3-13(20)15(14)17-24-16(25-18(27)26-17)11-5-7-12(8-6-11)19(21,22)23/h2-8H,9-10H2,1H3,(H,24,25,26,27).
What are the key properties of 6-[2-chloro-6-(2-methoxyethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
6-[2-chloro-6-(2-methoxyethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one has a molecular weight of 425.79 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-6-(2-methoxyethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 136964803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).