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

C23H15ClF3N3O2 — CID 136964797

IUPAC6-(2-chloro-6-phenylmethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
SMILESO=c1nc(-c2ccc(C(F)(F)F)cc2)nc(-c2c(Cl)cccc2OCc2ccccc2)[nH]1
InChIInChI=1S/C23H15ClF3N3O2/c24-17-7-4-8-18(32-13-14-5-2-1-3-6-14)19(17)21-28-20(29-22(31)30-21)15-9-11-16(12-10-15)23(25,26)27/h1-12H,13H2,(H,28,29,30,31)
InChIKeyBSIJTBKCLKSEAQ-UHFFFAOYSA-N
MW457.84 g/mol
LogP5.75
Rot. Bonds5

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

6-(2-chloro-6-phenylmethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one (PubChem CID 136964797) has the molecular formula C23H15ClF3N3O2 and a molecular weight of 457.84 g/mol. Its IUPAC name is 6-(2-chloro-6-phenylmethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-(2-chloro-6-phenylmethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
PubChem CID136964797
Molecular FormulaC23H15ClF3N3O2
Molecular Weight457.84 g/mol
Exact Mass457.08
IUPAC Name6-(2-chloro-6-phenylmethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
SMILESO=c1nc(-c2ccc(C(F)(F)F)cc2)nc(-c2c(Cl)cccc2OCc2ccccc2)[nH]1
InChIInChI=1S/C23H15ClF3N3O2/c24-17-7-4-8-18(32-13-14-5-2-1-3-6-14)19(17)21-28-20(29-22(31)30-21)15-9-11-16(12-10-15)23(25,26)27/h1-12H,13H2,(H,28,29,30,31)
InChIKeyBSIJTBKCLKSEAQ-UHFFFAOYSA-N
XLogP5.75
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.84
LogP ≤ 55.75
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-phenylmethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-(2-chloro-6-phenylmethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one (CID 136964797) is 6-(2-chloro-6-phenylmethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-(2-chloro-6-phenylmethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-(2-chloro-6-phenylmethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one is O=c1nc(-c2ccc(C(F)(F)F)cc2)nc(-c2c(Cl)cccc2OCc2ccccc2)[nH]1.
What is the InChIKey of 6-(2-chloro-6-phenylmethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The InChIKey is BSIJTBKCLKSEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF3N3O2/c24-17-7-4-8-18(32-13-14-5-2-1-3-6-14)19(17)21-28-20(29-22(31)30-21)15-9-11-16(12-10-15)23(25,26)27/h1-12H,13H2,(H,28,29,30,31).
What are the key properties of 6-(2-chloro-6-phenylmethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
6-(2-chloro-6-phenylmethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one has a molecular weight of 457.84 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-6-phenylmethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 136964797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).