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

C18H13ClF3N3O2 — CID 136964691

IUPAC6-[2-chloro-5-(methoxymethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
SMILESCOCc1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1
InChIInChI=1S/C18H13ClF3N3O2/c1-27-9-10-2-7-14(19)13(8-10)16-23-15(24-17(26)25-16)11-3-5-12(6-4-11)18(20,21)22/h2-8H,9H2,1H3,(H,23,24,25,26)
InChIKeyJZQWRZOJFPFVIA-UHFFFAOYSA-N
MW395.77 g/mol
LogP4.32
Rot. Bonds4

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

6-[2-chloro-5-(methoxymethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one (PubChem CID 136964691) has the molecular formula C18H13ClF3N3O2 and a molecular weight of 395.77 g/mol. Its IUPAC name is 6-[2-chloro-5-(methoxymethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-[2-chloro-5-(methoxymethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
PubChem CID136964691
Molecular FormulaC18H13ClF3N3O2
Molecular Weight395.77 g/mol
Exact Mass395.06
IUPAC Name6-[2-chloro-5-(methoxymethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
SMILESCOCc1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1
InChIInChI=1S/C18H13ClF3N3O2/c1-27-9-10-2-7-14(19)13(8-10)16-23-15(24-17(26)25-16)11-3-5-12(6-4-11)18(20,21)22/h2-8H,9H2,1H3,(H,23,24,25,26)
InChIKeyJZQWRZOJFPFVIA-UHFFFAOYSA-N
XLogP4.32
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.77
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-5-(methoxymethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-[2-chloro-5-(methoxymethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one (CID 136964691) is 6-[2-chloro-5-(methoxymethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-[2-chloro-5-(methoxymethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-[2-chloro-5-(methoxymethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one is COCc1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1.
What is the InChIKey of 6-[2-chloro-5-(methoxymethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The InChIKey is JZQWRZOJFPFVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O2/c1-27-9-10-2-7-14(19)13(8-10)16-23-15(24-17(26)25-16)11-3-5-12(6-4-11)18(20,21)22/h2-8H,9H2,1H3,(H,23,24,25,26).
What are the key properties of 6-[2-chloro-5-(methoxymethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
6-[2-chloro-5-(methoxymethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one has a molecular weight of 395.77 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-5-(methoxymethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 136964691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).