1-(4-bromophenyl)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-1,3,5-triazinane

C21H18BrClFN3 — CID 130393355

IUPAC1-(4-bromophenyl)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-1,3,5-triazinane
SMILESFc1ccc(N2CN(c3ccc(Cl)cc3)CN(c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C21H18BrClFN3/c22-16-1-7-19(8-2-16)25-13-26(20-9-3-17(23)4-10-20)15-27(14-25)21-11-5-18(24)6-12-21/h1-12H,13-15H2
InChIKeySQBWUTUTMXIMPD-UHFFFAOYSA-N
MW446.75 g/mol
LogP5.95
Rot. Bonds3

About 1-(4-bromophenyl)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-1,3,5-triazinane

1-(4-bromophenyl)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-1,3,5-triazinane (PubChem CID 130393355) has the molecular formula C21H18BrClFN3 and a molecular weight of 446.75 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-1,3,5-triazinane.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-1,3,5-triazinane
PubChem CID130393355
Molecular FormulaC21H18BrClFN3
Molecular Weight446.75 g/mol
Exact Mass445.04
IUPAC Name1-(4-bromophenyl)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-1,3,5-triazinane
SMILESFc1ccc(N2CN(c3ccc(Cl)cc3)CN(c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C21H18BrClFN3/c22-16-1-7-19(8-2-16)25-13-26(20-9-3-17(23)4-10-20)15-27(14-25)21-11-5-18(24)6-12-21/h1-12H,13-15H2
InChIKeySQBWUTUTMXIMPD-UHFFFAOYSA-N
XLogP5.95
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.75
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-1,3,5-triazinane?
The IUPAC name of 1-(4-bromophenyl)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-1,3,5-triazinane (CID 130393355) is 1-(4-bromophenyl)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-1,3,5-triazinane.
What is the SMILES notation for 1-(4-bromophenyl)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-1,3,5-triazinane?
The canonical SMILES for 1-(4-bromophenyl)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-1,3,5-triazinane is Fc1ccc(N2CN(c3ccc(Cl)cc3)CN(c3ccc(Br)cc3)C2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-1,3,5-triazinane?
The InChIKey is SQBWUTUTMXIMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrClFN3/c22-16-1-7-19(8-2-16)25-13-26(20-9-3-17(23)4-10-20)15-27(14-25)21-11-5-18(24)6-12-21/h1-12H,13-15H2.
What are the key properties of 1-(4-bromophenyl)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-1,3,5-triazinane?
1-(4-bromophenyl)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-1,3,5-triazinane has a molecular weight of 446.75 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-1,3,5-triazinane is sourced from PubChem (CID 130393355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).