2-(5-bromo-2-chlorophenyl)-4,6-bis(4-fluorophenyl)-1,3,5-triazine

C21H11BrClF2N3 — CID 167285940

IUPAC2-(5-bromo-2-chlorophenyl)-4,6-bis(4-fluorophenyl)-1,3,5-triazine
SMILESFc1ccc(-c2nc(-c3ccc(F)cc3)nc(-c3cc(Br)ccc3Cl)n2)cc1
InChIInChI=1S/C21H11BrClF2N3/c22-14-5-10-18(23)17(11-14)21-27-19(12-1-6-15(24)7-2-12)26-20(28-21)13-3-8-16(25)9-4-13/h1-11H
InChIKeyCKCOHHSJLBHUPV-UHFFFAOYSA-N
MW458.69 g/mol
LogP6.57
Rot. Bonds3

About 2-(5-bromo-2-chlorophenyl)-4,6-bis(4-fluorophenyl)-1,3,5-triazine

2-(5-bromo-2-chlorophenyl)-4,6-bis(4-fluorophenyl)-1,3,5-triazine (PubChem CID 167285940) has the molecular formula C21H11BrClF2N3 and a molecular weight of 458.69 g/mol. Its IUPAC name is 2-(5-bromo-2-chlorophenyl)-4,6-bis(4-fluorophenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(5-bromo-2-chlorophenyl)-4,6-bis(4-fluorophenyl)-1,3,5-triazine
PubChem CID167285940
Molecular FormulaC21H11BrClF2N3
Molecular Weight458.69 g/mol
Exact Mass456.98
IUPAC Name2-(5-bromo-2-chlorophenyl)-4,6-bis(4-fluorophenyl)-1,3,5-triazine
SMILESFc1ccc(-c2nc(-c3ccc(F)cc3)nc(-c3cc(Br)ccc3Cl)n2)cc1
InChIInChI=1S/C21H11BrClF2N3/c22-14-5-10-18(23)17(11-14)21-27-19(12-1-6-15(24)7-2-12)26-20(28-21)13-3-8-16(25)9-4-13/h1-11H
InChIKeyCKCOHHSJLBHUPV-UHFFFAOYSA-N
XLogP6.57
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.69
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-chlorophenyl)-4,6-bis(4-fluorophenyl)-1,3,5-triazine?
The IUPAC name of 2-(5-bromo-2-chlorophenyl)-4,6-bis(4-fluorophenyl)-1,3,5-triazine (CID 167285940) is 2-(5-bromo-2-chlorophenyl)-4,6-bis(4-fluorophenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(5-bromo-2-chlorophenyl)-4,6-bis(4-fluorophenyl)-1,3,5-triazine?
The canonical SMILES for 2-(5-bromo-2-chlorophenyl)-4,6-bis(4-fluorophenyl)-1,3,5-triazine is Fc1ccc(-c2nc(-c3ccc(F)cc3)nc(-c3cc(Br)ccc3Cl)n2)cc1.
What is the InChIKey of 2-(5-bromo-2-chlorophenyl)-4,6-bis(4-fluorophenyl)-1,3,5-triazine?
The InChIKey is CKCOHHSJLBHUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11BrClF2N3/c22-14-5-10-18(23)17(11-14)21-27-19(12-1-6-15(24)7-2-12)26-20(28-21)13-3-8-16(25)9-4-13/h1-11H.
What are the key properties of 2-(5-bromo-2-chlorophenyl)-4,6-bis(4-fluorophenyl)-1,3,5-triazine?
2-(5-bromo-2-chlorophenyl)-4,6-bis(4-fluorophenyl)-1,3,5-triazine has a molecular weight of 458.69 g/mol, XLogP of 6.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-chlorophenyl)-4,6-bis(4-fluorophenyl)-1,3,5-triazine is sourced from PubChem (CID 167285940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).