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

C18H13ClF3N3O2 — CID 136964784

IUPAC6-(2-chloro-6-ethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
SMILESCCOc1cccc(Cl)c1-c1nc(-c2ccc(C(F)(F)F)cc2)nc(=O)[nH]1
InChIInChI=1S/C18H13ClF3N3O2/c1-2-27-13-5-3-4-12(19)14(13)16-23-15(24-17(26)25-16)10-6-8-11(9-7-10)18(20,21)22/h3-9H,2H2,1H3,(H,23,24,25,26)
InChIKeyFDJVPBLJNVEYLL-UHFFFAOYSA-N
MW395.77 g/mol
LogP4.57
Rot. Bonds4

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

6-(2-chloro-6-ethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one (PubChem CID 136964784) has the molecular formula C18H13ClF3N3O2 and a molecular weight of 395.77 g/mol. Its IUPAC name is 6-(2-chloro-6-ethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-(2-chloro-6-ethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
PubChem CID136964784
Molecular FormulaC18H13ClF3N3O2
Molecular Weight395.77 g/mol
Exact Mass395.06
IUPAC Name6-(2-chloro-6-ethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
SMILESCCOc1cccc(Cl)c1-c1nc(-c2ccc(C(F)(F)F)cc2)nc(=O)[nH]1
InChIInChI=1S/C18H13ClF3N3O2/c1-2-27-13-5-3-4-12(19)14(13)16-23-15(24-17(26)25-16)10-6-8-11(9-7-10)18(20,21)22/h3-9H,2H2,1H3,(H,23,24,25,26)
InChIKeyFDJVPBLJNVEYLL-UHFFFAOYSA-N
XLogP4.57
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 ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-6-ethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-(2-chloro-6-ethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one (CID 136964784) is 6-(2-chloro-6-ethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-(2-chloro-6-ethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-(2-chloro-6-ethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one is CCOc1cccc(Cl)c1-c1nc(-c2ccc(C(F)(F)F)cc2)nc(=O)[nH]1.
What is the InChIKey of 6-(2-chloro-6-ethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The InChIKey is FDJVPBLJNVEYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O2/c1-2-27-13-5-3-4-12(19)14(13)16-23-15(24-17(26)25-16)10-6-8-11(9-7-10)18(20,21)22/h3-9H,2H2,1H3,(H,23,24,25,26).
What are the key properties of 6-(2-chloro-6-ethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
6-(2-chloro-6-ethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one has a molecular weight of 395.77 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-6-ethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 136964784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).