4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-1,3,5-triazin-2-amine

C21H8F32N4O2 — CID 176747266

IUPAC4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-1,3,5-triazin-2-amine
SMILESNc1nc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)nc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)n1
InChIInChI=1S/C21H8F32N4O2/c22-3(23)10(30,31)14(38,39)18(46,47)20(50,51)16(42,43)12(34,35)8(26,27)1-58-6-55-5(54)56-7(57-6)59-2-9(28,29)13(36,37)17(44,45)21(52,53)19(48,49)15(40,41)11(32,33)4(24)25/h3-4H,1-2H2,(H2,54,55,56,57)
InChIKeyOTAISUOGPJEZHF-UHFFFAOYSA-N
MW956.26 g/mol
LogP9.64
Rot. Bonds20

About 4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-1,3,5-triazin-2-amine

4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-1,3,5-triazin-2-amine (PubChem CID 176747266) has the molecular formula C21H8F32N4O2 and a molecular weight of 956.26 g/mol. Its IUPAC name is 4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-1,3,5-triazin-2-amine
PubChem CID176747266
Molecular FormulaC21H8F32N4O2
Molecular Weight956.26 g/mol
Exact Mass956.01
IUPAC Name4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-1,3,5-triazin-2-amine
SMILESNc1nc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)nc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)n1
InChIInChI=1S/C21H8F32N4O2/c22-3(23)10(30,31)14(38,39)18(46,47)20(50,51)16(42,43)12(34,35)8(26,27)1-58-6-55-5(54)56-7(57-6)59-2-9(28,29)13(36,37)17(44,45)21(52,53)19(48,49)15(40,41)11(32,33)4(24)25/h3-4H,1-2H2,(H2,54,55,56,57)
InChIKeyOTAISUOGPJEZHF-UHFFFAOYSA-N
XLogP9.64
TPSA83.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.26
LogP ≤ 59.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-1,3,5-triazin-2-amine?
The IUPAC name of 4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-1,3,5-triazin-2-amine (CID 176747266) is 4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-1,3,5-triazin-2-amine?
The canonical SMILES for 4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-1,3,5-triazin-2-amine is Nc1nc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)nc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)n1.
What is the InChIKey of 4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-1,3,5-triazin-2-amine?
The InChIKey is OTAISUOGPJEZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H8F32N4O2/c22-3(23)10(30,31)14(38,39)18(46,47)20(50,51)16(42,43)12(34,35)8(26,27)1-58-6-55-5(54)56-7(57-6)59-2-9(28,29)13(36,37)17(44,45)21(52,53)19(48,49)15(40,41)11(32,33)4(24)25/h3-4H,1-2H2,(H2,54,55,56,57).
What are the key properties of 4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-1,3,5-triazin-2-amine?
4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-1,3,5-triazin-2-amine has a molecular weight of 956.26 g/mol, XLogP of 9.64, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-1,3,5-triazin-2-amine is sourced from PubChem (CID 176747266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).