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

C19H15ClF3N3O3 — CID 136964788

IUPAC6-[2-chloro-6-(3-hydroxypropoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
SMILESO=c1nc(-c2ccc(C(F)(F)F)cc2)nc(-c2c(Cl)cccc2OCCCO)[nH]1
InChIInChI=1S/C19H15ClF3N3O3/c20-13-3-1-4-14(29-10-2-9-27)15(13)17-24-16(25-18(28)26-17)11-5-7-12(8-6-11)19(21,22)23/h1,3-8,27H,2,9-10H2,(H,24,25,26,28)
InChIKeyYHMYOTFSXOFOBP-UHFFFAOYSA-N
MW425.79 g/mol
LogP3.93
Rot. Bonds6

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

6-[2-chloro-6-(3-hydroxypropoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one (PubChem CID 136964788) has the molecular formula C19H15ClF3N3O3 and a molecular weight of 425.79 g/mol. Its IUPAC name is 6-[2-chloro-6-(3-hydroxypropoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-[2-chloro-6-(3-hydroxypropoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
PubChem CID136964788
Molecular FormulaC19H15ClF3N3O3
Molecular Weight425.79 g/mol
Exact Mass425.08
IUPAC Name6-[2-chloro-6-(3-hydroxypropoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
SMILESO=c1nc(-c2ccc(C(F)(F)F)cc2)nc(-c2c(Cl)cccc2OCCCO)[nH]1
InChIInChI=1S/C19H15ClF3N3O3/c20-13-3-1-4-14(29-10-2-9-27)15(13)17-24-16(25-18(28)26-17)11-5-7-12(8-6-11)19(21,22)23/h1,3-8,27H,2,9-10H2,(H,24,25,26,28)
InChIKeyYHMYOTFSXOFOBP-UHFFFAOYSA-N
XLogP3.93
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.79
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-6-(3-hydroxypropoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-[2-chloro-6-(3-hydroxypropoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one (CID 136964788) is 6-[2-chloro-6-(3-hydroxypropoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-[2-chloro-6-(3-hydroxypropoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-[2-chloro-6-(3-hydroxypropoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one is O=c1nc(-c2ccc(C(F)(F)F)cc2)nc(-c2c(Cl)cccc2OCCCO)[nH]1.
What is the InChIKey of 6-[2-chloro-6-(3-hydroxypropoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The InChIKey is YHMYOTFSXOFOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3O3/c20-13-3-1-4-14(29-10-2-9-27)15(13)17-24-16(25-18(28)26-17)11-5-7-12(8-6-11)19(21,22)23/h1,3-8,27H,2,9-10H2,(H,24,25,26,28).
What are the key properties of 6-[2-chloro-6-(3-hydroxypropoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
6-[2-chloro-6-(3-hydroxypropoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one has a molecular weight of 425.79 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-6-(3-hydroxypropoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 136964788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).