6-(6,6,7,7,8,8,9,9,9-nonafluorononyl)-1,3,5-triazine-2,4-diamine

C12H14F9N5 — CID 139685062

IUPAC6-(6,6,7,7,8,8,9,9,9-nonafluorononyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(CCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C12H14F9N5/c13-9(14,10(15,16)11(17,18)12(19,20)21)5-3-1-2-4-6-24-7(22)26-8(23)25-6/h1-5H2,(H4,22,23,24,25,26)
InChIKeyXXBSHFXJEANNDJ-UHFFFAOYSA-N
MW399.26 g/mol
LogP3.61
Rot. Bonds8

About 6-(6,6,7,7,8,8,9,9,9-nonafluorononyl)-1,3,5-triazine-2,4-diamine

6-(6,6,7,7,8,8,9,9,9-nonafluorononyl)-1,3,5-triazine-2,4-diamine (PubChem CID 139685062) has the molecular formula C12H14F9N5 and a molecular weight of 399.26 g/mol. Its IUPAC name is 6-(6,6,7,7,8,8,9,9,9-nonafluorononyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(6,6,7,7,8,8,9,9,9-nonafluorononyl)-1,3,5-triazine-2,4-diamine
PubChem CID139685062
Molecular FormulaC12H14F9N5
Molecular Weight399.26 g/mol
Exact Mass399.11
IUPAC Name6-(6,6,7,7,8,8,9,9,9-nonafluorononyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(CCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C12H14F9N5/c13-9(14,10(15,16)11(17,18)12(19,20)21)5-3-1-2-4-6-24-7(22)26-8(23)25-6/h1-5H2,(H4,22,23,24,25,26)
InChIKeyXXBSHFXJEANNDJ-UHFFFAOYSA-N
XLogP3.61
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.26
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

6-Undecyl-1,3,5-triazine-2,4-diamine
CID 75673
6-Nonyl-1,3,5-triazine-2,4-diamine
CID 22209
6-Pentyl-1,3,5-triazine-2,4-diamine
CID 18673
6-Heptadecyl-1,3,5-triazine-2,4-diamine
CID 17329
6-Heptyl-1,3,5-triazine-2,4-diamine
CID 80121
1,3,5-Triazine-2,4-diamine, 6-decyl-
CID 122442
Perfluorononyl-s-triazine
CID 129822003
2-[Perfluoroheptyl]-4,6-bis[trifluoromethyl]-1,3,5-triazine
CID 550577
6-Tridecyl-1,3,5-triazine-2,4-diamine
CID 80216
6-(2,2,3,3,3-Pentafluoropropyl)-1,3,5-triazine-2,4-diamine
CID 14512634
6-(3,3,3-Trifluoropropyl)-1,3,5-triazine-2,4-diamine
CID 14512642
6-(3,3,4,4,4-Pentafluorobutyl)-1,3,5-triazine-2,4-diamine
CID 14512643

Frequently Asked Questions

What is the IUPAC name of 6-(6,6,7,7,8,8,9,9,9-nonafluorononyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(6,6,7,7,8,8,9,9,9-nonafluorononyl)-1,3,5-triazine-2,4-diamine (CID 139685062) is 6-(6,6,7,7,8,8,9,9,9-nonafluorononyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(6,6,7,7,8,8,9,9,9-nonafluorononyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(6,6,7,7,8,8,9,9,9-nonafluorononyl)-1,3,5-triazine-2,4-diamine is Nc1nc(N)nc(CCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1.
What is the InChIKey of 6-(6,6,7,7,8,8,9,9,9-nonafluorononyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is XXBSHFXJEANNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F9N5/c13-9(14,10(15,16)11(17,18)12(19,20)21)5-3-1-2-4-6-24-7(22)26-8(23)25-6/h1-5H2,(H4,22,23,24,25,26).
What are the key properties of 6-(6,6,7,7,8,8,9,9,9-nonafluorononyl)-1,3,5-triazine-2,4-diamine?
6-(6,6,7,7,8,8,9,9,9-nonafluorononyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 399.26 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6,6,7,7,8,8,9,9,9-nonafluorononyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 139685062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).