2-[(4-bromophenyl)methyl]-4-[(4-fluorophenyl)methyl]-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazine;triazane

C24H21BrF4N6 — CID 67015904

IUPAC2-[(4-bromophenyl)methyl]-4-[(4-fluorophenyl)methyl]-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazine;triazane
SMILESFc1ccc(Cc2nc(Cc3ccc(Br)cc3)nc(-c3cccc(C(F)(F)F)c3)n2)cc1.NNN
InChIInChI=1S/C24H16BrF4N3.H5N3/c25-19-8-4-15(5-9-19)12-21-30-22(13-16-6-10-20(26)11-7-16)32-23(31-21)17-2-1-3-18(14-17)24(27,28)29;1-3-2/h1-11,14H,12-13H2;3H,1-2H2
InChIKeyVQCIKGKHPODPTO-UHFFFAOYSA-N
MW549.37 g/mol
LogP4.96
Rot. Bonds5

About 2-[(4-bromophenyl)methyl]-4-[(4-fluorophenyl)methyl]-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazine;triazane

2-[(4-bromophenyl)methyl]-4-[(4-fluorophenyl)methyl]-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazine;triazane (PubChem CID 67015904) has the molecular formula C24H21BrF4N6 and a molecular weight of 549.37 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-4-[(4-fluorophenyl)methyl]-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazine;triazane.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-4-[(4-fluorophenyl)methyl]-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazine;triazane
PubChem CID67015904
Molecular FormulaC24H21BrF4N6
Molecular Weight549.37 g/mol
Exact Mass548.09
IUPAC Name2-[(4-bromophenyl)methyl]-4-[(4-fluorophenyl)methyl]-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazine;triazane
SMILESFc1ccc(Cc2nc(Cc3ccc(Br)cc3)nc(-c3cccc(C(F)(F)F)c3)n2)cc1.NNN
InChIInChI=1S/C24H16BrF4N3.H5N3/c25-19-8-4-15(5-9-19)12-21-30-22(13-16-6-10-20(26)11-7-16)32-23(31-21)17-2-1-3-18(14-17)24(27,28)29;1-3-2/h1-11,14H,12-13H2;3H,1-2H2
InChIKeyVQCIKGKHPODPTO-UHFFFAOYSA-N
XLogP4.96
TPSA102.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.37
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-4-[(4-fluorophenyl)methyl]-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazine;triazane?
The IUPAC name of 2-[(4-bromophenyl)methyl]-4-[(4-fluorophenyl)methyl]-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazine;triazane (CID 67015904) is 2-[(4-bromophenyl)methyl]-4-[(4-fluorophenyl)methyl]-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazine;triazane.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-4-[(4-fluorophenyl)methyl]-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazine;triazane?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-4-[(4-fluorophenyl)methyl]-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazine;triazane is Fc1ccc(Cc2nc(Cc3ccc(Br)cc3)nc(-c3cccc(C(F)(F)F)c3)n2)cc1.NNN.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-4-[(4-fluorophenyl)methyl]-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazine;triazane?
The InChIKey is VQCIKGKHPODPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrF4N3.H5N3/c25-19-8-4-15(5-9-19)12-21-30-22(13-16-6-10-20(26)11-7-16)32-23(31-21)17-2-1-3-18(14-17)24(27,28)29;1-3-2/h1-11,14H,12-13H2;3H,1-2H2.
What are the key properties of 2-[(4-bromophenyl)methyl]-4-[(4-fluorophenyl)methyl]-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazine;triazane?
2-[(4-bromophenyl)methyl]-4-[(4-fluorophenyl)methyl]-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazine;triazane has a molecular weight of 549.37 g/mol, XLogP of 4.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-4-[(4-fluorophenyl)methyl]-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazine;triazane is sourced from PubChem (CID 67015904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).