6-(5,5,5-trifluoropentylsulfanylmethyl)-1,3,5-triazine-2,4-diamine

C9H14F3N5S — CID 154801304

IUPAC6-(5,5,5-trifluoropentylsulfanylmethyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(CSCCCCC(F)(F)F)n1
InChIInChI=1S/C9H14F3N5S/c10-9(11,12)3-1-2-4-18-5-6-15-7(13)17-8(14)16-6/h1-5H2,(H4,13,14,15,16,17)
InChIKeyJQOFMDSTNCXMQD-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.00
Rot. Bonds6

About 6-(5,5,5-trifluoropentylsulfanylmethyl)-1,3,5-triazine-2,4-diamine

6-(5,5,5-trifluoropentylsulfanylmethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 154801304) has the molecular formula C9H14F3N5S and a molecular weight of 281.31 g/mol. Its IUPAC name is 6-(5,5,5-trifluoropentylsulfanylmethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(5,5,5-trifluoropentylsulfanylmethyl)-1,3,5-triazine-2,4-diamine
PubChem CID154801304
Molecular FormulaC9H14F3N5S
Molecular Weight281.31 g/mol
Exact Mass281.09
IUPAC Name6-(5,5,5-trifluoropentylsulfanylmethyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(CSCCCCC(F)(F)F)n1
InChIInChI=1S/C9H14F3N5S/c10-9(11,12)3-1-2-4-18-5-6-15-7(13)17-8(14)16-6/h1-5H2,(H4,13,14,15,16,17)
InChIKeyJQOFMDSTNCXMQD-UHFFFAOYSA-N
XLogP2.00
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(5,5,5-trifluoropentylsulfanylmethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(5,5,5-trifluoropentylsulfanylmethyl)-1,3,5-triazine-2,4-diamine (CID 154801304) is 6-(5,5,5-trifluoropentylsulfanylmethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(5,5,5-trifluoropentylsulfanylmethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(5,5,5-trifluoropentylsulfanylmethyl)-1,3,5-triazine-2,4-diamine is Nc1nc(N)nc(CSCCCCC(F)(F)F)n1.
What is the InChIKey of 6-(5,5,5-trifluoropentylsulfanylmethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is JQOFMDSTNCXMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N5S/c10-9(11,12)3-1-2-4-18-5-6-15-7(13)17-8(14)16-6/h1-5H2,(H4,13,14,15,16,17).
What are the key properties of 6-(5,5,5-trifluoropentylsulfanylmethyl)-1,3,5-triazine-2,4-diamine?
6-(5,5,5-trifluoropentylsulfanylmethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 281.31 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5,5,5-trifluoropentylsulfanylmethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 154801304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).