1,3,5-tris[4-(trifluoromethyl)phenyl]-1,3,5-triazinane

C24H18F9N3 — CID 77050765

IUPAC1,3,5-tris[4-(trifluoromethyl)phenyl]-1,3,5-triazinane
SMILESFC(F)(F)c1ccc(N2CN(c3ccc(C(F)(F)F)cc3)CN(c3ccc(C(F)(F)F)cc3)C2)cc1
InChIInChI=1S/C24H18F9N3/c25-22(26,27)16-1-7-19(8-2-16)34-13-35(20-9-3-17(4-10-20)23(28,29)30)15-36(14-34)21-11-5-18(6-12-21)24(31,32)33/h1-12H,13-15H2
InChIKeyZWMDOFRCGRJSIP-UHFFFAOYSA-N
MW519.41 g/mol
LogP7.45
Rot. Bonds3

About 1,3,5-tris[4-(trifluoromethyl)phenyl]-1,3,5-triazinane

1,3,5-tris[4-(trifluoromethyl)phenyl]-1,3,5-triazinane (PubChem CID 77050765) has the molecular formula C24H18F9N3 and a molecular weight of 519.41 g/mol. Its IUPAC name is 1,3,5-tris[4-(trifluoromethyl)phenyl]-1,3,5-triazinane.

Molecular Properties

Compound Name1,3,5-tris[4-(trifluoromethyl)phenyl]-1,3,5-triazinane
PubChem CID77050765
Molecular FormulaC24H18F9N3
Molecular Weight519.41 g/mol
Exact Mass519.14
IUPAC Name1,3,5-tris[4-(trifluoromethyl)phenyl]-1,3,5-triazinane
SMILESFC(F)(F)c1ccc(N2CN(c3ccc(C(F)(F)F)cc3)CN(c3ccc(C(F)(F)F)cc3)C2)cc1
InChIInChI=1S/C24H18F9N3/c25-22(26,27)16-1-7-19(8-2-16)34-13-35(20-9-3-17(4-10-20)23(28,29)30)15-36(14-34)21-11-5-18(6-12-21)24(31,32)33/h1-12H,13-15H2
InChIKeyZWMDOFRCGRJSIP-UHFFFAOYSA-N
XLogP7.45
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.41
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[4-(trifluoromethyl)phenyl]-1,3,5-triazinane?
The IUPAC name of 1,3,5-tris[4-(trifluoromethyl)phenyl]-1,3,5-triazinane (CID 77050765) is 1,3,5-tris[4-(trifluoromethyl)phenyl]-1,3,5-triazinane.
What is the SMILES notation for 1,3,5-tris[4-(trifluoromethyl)phenyl]-1,3,5-triazinane?
The canonical SMILES for 1,3,5-tris[4-(trifluoromethyl)phenyl]-1,3,5-triazinane is FC(F)(F)c1ccc(N2CN(c3ccc(C(F)(F)F)cc3)CN(c3ccc(C(F)(F)F)cc3)C2)cc1.
What is the InChIKey of 1,3,5-tris[4-(trifluoromethyl)phenyl]-1,3,5-triazinane?
The InChIKey is ZWMDOFRCGRJSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F9N3/c25-22(26,27)16-1-7-19(8-2-16)34-13-35(20-9-3-17(4-10-20)23(28,29)30)15-36(14-34)21-11-5-18(6-12-21)24(31,32)33/h1-12H,13-15H2.
What are the key properties of 1,3,5-tris[4-(trifluoromethyl)phenyl]-1,3,5-triazinane?
1,3,5-tris[4-(trifluoromethyl)phenyl]-1,3,5-triazinane has a molecular weight of 519.41 g/mol, XLogP of 7.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[4-(trifluoromethyl)phenyl]-1,3,5-triazinane is sourced from PubChem (CID 77050765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).