2-[3-bromo-5-(fluoromethyl)phenyl]-4,6-diphenyl-1,3,5-triazine

C22H15BrFN3 — CID 90135763

IUPAC2-[3-bromo-5-(fluoromethyl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESFCc1cc(Br)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C22H15BrFN3/c23-19-12-15(14-24)11-18(13-19)22-26-20(16-7-3-1-4-8-16)25-21(27-22)17-9-5-2-6-10-17/h1-13H,14H2
InChIKeyPCFJEDHYDUEIEJ-UHFFFAOYSA-N
MW420.29 g/mol
LogP6.10
Rot. Bonds4

About 2-[3-bromo-5-(fluoromethyl)phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-bromo-5-(fluoromethyl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 90135763) has the molecular formula C22H15BrFN3 and a molecular weight of 420.29 g/mol. Its IUPAC name is 2-[3-bromo-5-(fluoromethyl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-bromo-5-(fluoromethyl)phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID90135763
Molecular FormulaC22H15BrFN3
Molecular Weight420.29 g/mol
Exact Mass419.04
IUPAC Name2-[3-bromo-5-(fluoromethyl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESFCc1cc(Br)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C22H15BrFN3/c23-19-12-15(14-24)11-18(13-19)22-26-20(16-7-3-1-4-8-16)25-21(27-22)17-9-5-2-6-10-17/h1-13H,14H2
InChIKeyPCFJEDHYDUEIEJ-UHFFFAOYSA-N
XLogP6.10
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.29
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-(fluoromethyl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[3-bromo-5-(fluoromethyl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 90135763) is 2-[3-bromo-5-(fluoromethyl)phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-bromo-5-(fluoromethyl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-bromo-5-(fluoromethyl)phenyl]-4,6-diphenyl-1,3,5-triazine is FCc1cc(Br)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 2-[3-bromo-5-(fluoromethyl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is PCFJEDHYDUEIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrFN3/c23-19-12-15(14-24)11-18(13-19)22-26-20(16-7-3-1-4-8-16)25-21(27-22)17-9-5-2-6-10-17/h1-13H,14H2.
What are the key properties of 2-[3-bromo-5-(fluoromethyl)phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[3-bromo-5-(fluoromethyl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 420.29 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-(fluoromethyl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 90135763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).