3-N,3-N,5-N,5-N,6-N,6-N-hexakis(trifluoromethyl)-1,2,4-triazine-3,5,6-triamine

C9F18N6 — CID 12633769

IUPAC3-N,3-N,5-N,5-N,6-N,6-N-hexakis(trifluoromethyl)-1,2,4-triazine-3,5,6-triamine
SMILESFC(F)(F)N(c1nnc(N(C(F)(F)F)C(F)(F)F)c(N(C(F)(F)F)C(F)(F)F)n1)C(F)(F)F
InChIInChI=1S/C9F18N6/c10-4(11,12)31(5(13,14)15)1-2(32(6(16,17)18)7(19,20)21)29-30-3(28-1)33(8(22,23)24)9(25,26)27
InChIKeyISBCFEOITGSYJQ-UHFFFAOYSA-N
MW534.11 g/mol
LogP5.41
Rot. Bonds3

About 3-N,3-N,5-N,5-N,6-N,6-N-hexakis(trifluoromethyl)-1,2,4-triazine-3,5,6-triamine

3-N,3-N,5-N,5-N,6-N,6-N-hexakis(trifluoromethyl)-1,2,4-triazine-3,5,6-triamine (PubChem CID 12633769) has the molecular formula C9F18N6 and a molecular weight of 534.11 g/mol. Its IUPAC name is 3-N,3-N,5-N,5-N,6-N,6-N-hexakis(trifluoromethyl)-1,2,4-triazine-3,5,6-triamine.

Molecular Properties

Compound Name3-N,3-N,5-N,5-N,6-N,6-N-hexakis(trifluoromethyl)-1,2,4-triazine-3,5,6-triamine
PubChem CID12633769
Molecular FormulaC9F18N6
Molecular Weight534.11 g/mol
Exact Mass533.99
IUPAC Name3-N,3-N,5-N,5-N,6-N,6-N-hexakis(trifluoromethyl)-1,2,4-triazine-3,5,6-triamine
SMILESFC(F)(F)N(c1nnc(N(C(F)(F)F)C(F)(F)F)c(N(C(F)(F)F)C(F)(F)F)n1)C(F)(F)F
InChIInChI=1S/C9F18N6/c10-4(11,12)31(5(13,14)15)1-2(32(6(16,17)18)7(19,20)21)29-30-3(28-1)33(8(22,23)24)9(25,26)27
InChIKeyISBCFEOITGSYJQ-UHFFFAOYSA-N
XLogP5.41
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.11
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N,3-N,5-N,5-N,6-N,6-N-hexakis(trifluoromethyl)-1,2,4-triazine-3,5,6-triamine?
The IUPAC name of 3-N,3-N,5-N,5-N,6-N,6-N-hexakis(trifluoromethyl)-1,2,4-triazine-3,5,6-triamine (CID 12633769) is 3-N,3-N,5-N,5-N,6-N,6-N-hexakis(trifluoromethyl)-1,2,4-triazine-3,5,6-triamine.
What is the SMILES notation for 3-N,3-N,5-N,5-N,6-N,6-N-hexakis(trifluoromethyl)-1,2,4-triazine-3,5,6-triamine?
The canonical SMILES for 3-N,3-N,5-N,5-N,6-N,6-N-hexakis(trifluoromethyl)-1,2,4-triazine-3,5,6-triamine is FC(F)(F)N(c1nnc(N(C(F)(F)F)C(F)(F)F)c(N(C(F)(F)F)C(F)(F)F)n1)C(F)(F)F.
What is the InChIKey of 3-N,3-N,5-N,5-N,6-N,6-N-hexakis(trifluoromethyl)-1,2,4-triazine-3,5,6-triamine?
The InChIKey is ISBCFEOITGSYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9F18N6/c10-4(11,12)31(5(13,14)15)1-2(32(6(16,17)18)7(19,20)21)29-30-3(28-1)33(8(22,23)24)9(25,26)27.
What are the key properties of 3-N,3-N,5-N,5-N,6-N,6-N-hexakis(trifluoromethyl)-1,2,4-triazine-3,5,6-triamine?
3-N,3-N,5-N,5-N,6-N,6-N-hexakis(trifluoromethyl)-1,2,4-triazine-3,5,6-triamine has a molecular weight of 534.11 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N,5-N,5-N,6-N,6-N-hexakis(trifluoromethyl)-1,2,4-triazine-3,5,6-triamine is sourced from PubChem (CID 12633769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).