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

C18H13ClF3N3O3 — CID 136964794

IUPAC6-[2-chloro-6-(2-hydroxyethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
SMILESO=c1nc(-c2ccc(C(F)(F)F)cc2)nc(-c2c(Cl)cccc2OCCO)[nH]1
InChIInChI=1S/C18H13ClF3N3O3/c19-12-2-1-3-13(28-9-8-26)14(12)16-23-15(24-17(27)25-16)10-4-6-11(7-5-10)18(20,21)22/h1-7,26H,8-9H2,(H,23,24,25,27)
InChIKeyNGYGZZXSMXUOCM-UHFFFAOYSA-N
MW411.77 g/mol
LogP3.54
Rot. Bonds5

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

6-[2-chloro-6-(2-hydroxyethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one (PubChem CID 136964794) has the molecular formula C18H13ClF3N3O3 and a molecular weight of 411.77 g/mol. Its IUPAC name is 6-[2-chloro-6-(2-hydroxyethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-[2-chloro-6-(2-hydroxyethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
PubChem CID136964794
Molecular FormulaC18H13ClF3N3O3
Molecular Weight411.77 g/mol
Exact Mass411.06
IUPAC Name6-[2-chloro-6-(2-hydroxyethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
SMILESO=c1nc(-c2ccc(C(F)(F)F)cc2)nc(-c2c(Cl)cccc2OCCO)[nH]1
InChIInChI=1S/C18H13ClF3N3O3/c19-12-2-1-3-13(28-9-8-26)14(12)16-23-15(24-17(27)25-16)10-4-6-11(7-5-10)18(20,21)22/h1-7,26H,8-9H2,(H,23,24,25,27)
InChIKeyNGYGZZXSMXUOCM-UHFFFAOYSA-N
XLogP3.54
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.77
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(2-chloro-5-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 136964676
6-(2-chloro-6-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 136964770
6-(2-chloro-6-hydroxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 136964782
6-(2-chloro-6-ethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 136964784
6-(2-chloro-6-propoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 136964785
6-(2-chloro-6-propan-2-yloxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 136964786
6-[2-chloro-6-(3-hydroxypropoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 136964788
6-(2-chloro-6-phenylmethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 136964797
6-(2-butoxy-6-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 136964798
6-[2-chloro-6-(2-methylpropoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 136964800
6-[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 136964801
6-[2-chloro-6-(2-methoxyethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 136964803

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-6-(2-hydroxyethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-[2-chloro-6-(2-hydroxyethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one (CID 136964794) is 6-[2-chloro-6-(2-hydroxyethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-[2-chloro-6-(2-hydroxyethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-[2-chloro-6-(2-hydroxyethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one is O=c1nc(-c2ccc(C(F)(F)F)cc2)nc(-c2c(Cl)cccc2OCCO)[nH]1.
What is the InChIKey of 6-[2-chloro-6-(2-hydroxyethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The InChIKey is NGYGZZXSMXUOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O3/c19-12-2-1-3-13(28-9-8-26)14(12)16-23-15(24-17(27)25-16)10-4-6-11(7-5-10)18(20,21)22/h1-7,26H,8-9H2,(H,23,24,25,27).
What are the key properties of 6-[2-chloro-6-(2-hydroxyethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
6-[2-chloro-6-(2-hydroxyethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one has a molecular weight of 411.77 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-6-(2-hydroxyethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 136964794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).