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

C18H13ClF3N3O — CID 138483008

IUPAC6-(2-chloro-5-ethylphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
SMILESCCc1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1
InChIInChI=1S/C18H13ClF3N3O/c1-2-10-3-8-14(19)13(9-10)16-23-15(24-17(26)25-16)11-4-6-12(7-5-11)18(20,21)22/h3-9H,2H2,1H3,(H,23,24,25,26)
InChIKeyYZJUKRHOGVWPKR-UHFFFAOYSA-N
MW379.77 g/mol
LogP4.73
Rot. Bonds3

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

6-(2-chloro-5-ethylphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one (PubChem CID 138483008) has the molecular formula C18H13ClF3N3O and a molecular weight of 379.77 g/mol. Its IUPAC name is 6-(2-chloro-5-ethylphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-(2-chloro-5-ethylphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
PubChem CID138483008
Molecular FormulaC18H13ClF3N3O
Molecular Weight379.77 g/mol
Exact Mass379.07
IUPAC Name6-(2-chloro-5-ethylphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
SMILESCCc1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1
InChIInChI=1S/C18H13ClF3N3O/c1-2-10-3-8-14(19)13(9-10)16-23-15(24-17(26)25-16)11-4-6-12(7-5-11)18(20,21)22/h3-9H,2H2,1H3,(H,23,24,25,26)
InChIKeyYZJUKRHOGVWPKR-UHFFFAOYSA-N
XLogP4.73
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.77
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-5-ethylphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-(2-chloro-5-ethylphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one (CID 138483008) is 6-(2-chloro-5-ethylphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-(2-chloro-5-ethylphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-(2-chloro-5-ethylphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one is CCc1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1.
What is the InChIKey of 6-(2-chloro-5-ethylphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The InChIKey is YZJUKRHOGVWPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O/c1-2-10-3-8-14(19)13(9-10)16-23-15(24-17(26)25-16)11-4-6-12(7-5-11)18(20,21)22/h3-9H,2H2,1H3,(H,23,24,25,26).
What are the key properties of 6-(2-chloro-5-ethylphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
6-(2-chloro-5-ethylphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one has a molecular weight of 379.77 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-5-ethylphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 138483008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).