6-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1,3,5-triazine-2,4-diamine

C13H8F17N5O — CID 140511804

IUPAC6-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C13H8F17N5O/c14-6(15,1-2-36-5-34-3(31)33-4(32)35-5)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h1-2H2,(H4,31,32,33,34,35)
InChIKeyJNSHCMKMDFMZMK-UHFFFAOYSA-N
MW573.21 g/mol
LogP4.81
Rot. Bonds10

About 6-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1,3,5-triazine-2,4-diamine

6-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1,3,5-triazine-2,4-diamine (PubChem CID 140511804) has the molecular formula C13H8F17N5O and a molecular weight of 573.21 g/mol. Its IUPAC name is 6-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1,3,5-triazine-2,4-diamine
PubChem CID140511804
Molecular FormulaC13H8F17N5O
Molecular Weight573.21 g/mol
Exact Mass573.05
IUPAC Name6-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C13H8F17N5O/c14-6(15,1-2-36-5-34-3(31)33-4(32)35-5)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h1-2H2,(H4,31,32,33,34,35)
InChIKeyJNSHCMKMDFMZMK-UHFFFAOYSA-N
XLogP4.81
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.21
LogP ≤ 54.81
H-Bond Donors ≤ 52
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 6-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1,3,5-triazine-2,4-diamine (CID 140511804) is 6-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1,3,5-triazine-2,4-diamine is Nc1nc(N)nc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1.
What is the InChIKey of 6-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1,3,5-triazine-2,4-diamine?
The InChIKey is JNSHCMKMDFMZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F17N5O/c14-6(15,1-2-36-5-34-3(31)33-4(32)35-5)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h1-2H2,(H4,31,32,33,34,35).
What are the key properties of 6-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1,3,5-triazine-2,4-diamine?
6-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1,3,5-triazine-2,4-diamine has a molecular weight of 573.21 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 140511804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).