2-N,4-N,6-N-tris[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine

C30H18F18N6 — CID 162538922

IUPAC2-N,4-N,6-N-tris[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine
SMILESFC(F)(F)c1cc(CNc2nc(NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc(NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H18F18N6/c31-25(32,33)16-1-13(2-17(7-16)26(34,35)36)10-49-22-52-23(50-11-14-3-18(27(37,38)39)8-19(4-14)28(40,41)42)54-24(53-22)51-12-15-5-20(29(43,44)45)9-21(6-15)30(46,47)48/h1-9H,10-12H2,(H3,49,50,51,52,53,54)
InChIKeySAXFTXWZBZELSG-UHFFFAOYSA-N
MW804.48 g/mol
LogP10.82
Rot. Bonds9

About 2-N,4-N,6-N-tris[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine

2-N,4-N,6-N-tris[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 162538922) has the molecular formula C30H18F18N6 and a molecular weight of 804.48 g/mol. Its IUPAC name is 2-N,4-N,6-N-tris[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,4-N,6-N-tris[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID162538922
Molecular FormulaC30H18F18N6
Molecular Weight804.48 g/mol
Exact Mass804.13
IUPAC Name2-N,4-N,6-N-tris[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine
SMILESFC(F)(F)c1cc(CNc2nc(NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc(NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H18F18N6/c31-25(32,33)16-1-13(2-17(7-16)26(34,35)36)10-49-22-52-23(50-11-14-3-18(27(37,38)39)8-19(4-14)28(40,41)42)54-24(53-22)51-12-15-5-20(29(43,44)45)9-21(6-15)30(46,47)48/h1-9H,10-12H2,(H3,49,50,51,52,53,54)
InChIKeySAXFTXWZBZELSG-UHFFFAOYSA-N
XLogP10.82
TPSA74.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.48
LogP ≤ 510.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N,6-N-tris[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N,4-N,6-N-tris[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine (CID 162538922) is 2-N,4-N,6-N-tris[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N,4-N,6-N-tris[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N,4-N,6-N-tris[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine is FC(F)(F)c1cc(CNc2nc(NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc(NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-N,4-N,6-N-tris[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is SAXFTXWZBZELSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18F18N6/c31-25(32,33)16-1-13(2-17(7-16)26(34,35)36)10-49-22-52-23(50-11-14-3-18(27(37,38)39)8-19(4-14)28(40,41)42)54-24(53-22)51-12-15-5-20(29(43,44)45)9-21(6-15)30(46,47)48/h1-9H,10-12H2,(H3,49,50,51,52,53,54).
What are the key properties of 2-N,4-N,6-N-tris[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine?
2-N,4-N,6-N-tris[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 804.48 g/mol, XLogP of 10.82, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N,6-N-tris[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 162538922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).