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

C18H10ClF6N3O2 — CID 136964801

IUPAC6-[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
SMILESO=c1nc(-c2ccc(C(F)(F)F)cc2)nc(-c2c(Cl)cccc2OCC(F)(F)F)[nH]1
InChIInChI=1S/C18H10ClF6N3O2/c19-11-2-1-3-12(30-8-17(20,21)22)13(11)15-26-14(27-16(29)28-15)9-4-6-10(7-5-9)18(23,24)25/h1-7H,8H2,(H,26,27,28,29)
InChIKeyWYIDMSGYBKSGBN-UHFFFAOYSA-N
MW449.74 g/mol
LogP5.11
Rot. Bonds4

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

6-[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one (PubChem CID 136964801) has the molecular formula C18H10ClF6N3O2 and a molecular weight of 449.74 g/mol. Its IUPAC name is 6-[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
PubChem CID136964801
Molecular FormulaC18H10ClF6N3O2
Molecular Weight449.74 g/mol
Exact Mass449.04
IUPAC Name6-[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
SMILESO=c1nc(-c2ccc(C(F)(F)F)cc2)nc(-c2c(Cl)cccc2OCC(F)(F)F)[nH]1
InChIInChI=1S/C18H10ClF6N3O2/c19-11-2-1-3-12(30-8-17(20,21)22)13(11)15-26-14(27-16(29)28-15)9-4-6-10(7-5-9)18(23,24)25/h1-7H,8H2,(H,26,27,28,29)
InChIKeyWYIDMSGYBKSGBN-UHFFFAOYSA-N
XLogP5.11
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.74
LogP ≤ 55.11
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-(2,2,2-trifluoroethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one (CID 136964801) is 6-[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one is O=c1nc(-c2ccc(C(F)(F)F)cc2)nc(-c2c(Cl)cccc2OCC(F)(F)F)[nH]1.
What is the InChIKey of 6-[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The InChIKey is WYIDMSGYBKSGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF6N3O2/c19-11-2-1-3-12(30-8-17(20,21)22)13(11)15-26-14(27-16(29)28-15)9-4-6-10(7-5-9)18(23,24)25/h1-7H,8H2,(H,26,27,28,29).
What are the key properties of 6-[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
6-[2-chloro-6-(2,2,2-trifluoroethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one has a molecular weight of 449.74 g/mol, XLogP of 5.11, 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-(2,2,2-trifluoroethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 136964801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).