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

C16H8ClF4N3O — CID 136964778

IUPAC6-(2-chloro-6-fluorophenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
SMILESO=c1nc(-c2ccc(C(F)(F)F)cc2)nc(-c2c(F)cccc2Cl)[nH]1
InChIInChI=1S/C16H8ClF4N3O/c17-10-2-1-3-11(18)12(10)14-22-13(23-15(25)24-14)8-4-6-9(7-5-8)16(19,20)21/h1-7H,(H,22,23,24,25)
InChIKeyHMPSNCDRPKRNSO-UHFFFAOYSA-N
MW369.71 g/mol
LogP4.31
Rot. Bonds2

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

6-(2-chloro-6-fluorophenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one (PubChem CID 136964778) has the molecular formula C16H8ClF4N3O and a molecular weight of 369.71 g/mol. Its IUPAC name is 6-(2-chloro-6-fluorophenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-(2-chloro-6-fluorophenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
PubChem CID136964778
Molecular FormulaC16H8ClF4N3O
Molecular Weight369.71 g/mol
Exact Mass369.03
IUPAC Name6-(2-chloro-6-fluorophenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
SMILESO=c1nc(-c2ccc(C(F)(F)F)cc2)nc(-c2c(F)cccc2Cl)[nH]1
InChIInChI=1S/C16H8ClF4N3O/c17-10-2-1-3-11(18)12(10)14-22-13(23-15(25)24-14)8-4-6-9(7-5-8)16(19,20)21/h1-7H,(H,22,23,24,25)
InChIKeyHMPSNCDRPKRNSO-UHFFFAOYSA-N
XLogP4.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.71
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-6-fluorophenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-(2-chloro-6-fluorophenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one (CID 136964778) is 6-(2-chloro-6-fluorophenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-(2-chloro-6-fluorophenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-(2-chloro-6-fluorophenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one is O=c1nc(-c2ccc(C(F)(F)F)cc2)nc(-c2c(F)cccc2Cl)[nH]1.
What is the InChIKey of 6-(2-chloro-6-fluorophenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The InChIKey is HMPSNCDRPKRNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClF4N3O/c17-10-2-1-3-11(18)12(10)14-22-13(23-15(25)24-14)8-4-6-9(7-5-8)16(19,20)21/h1-7H,(H,22,23,24,25).
What are the key properties of 6-(2-chloro-6-fluorophenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
6-(2-chloro-6-fluorophenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one has a molecular weight of 369.71 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-6-fluorophenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 136964778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).