1-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanyl)imidazole

C12H9F13N2S — CID 130366288

IUPAC1-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanyl)imidazole
SMILESCC(Sc1nccn1C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H9F13N2S/c1-5(28-6-26-3-4-27(6)2)7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h3-5H,1-2H3
InChIKeyCXBOGLUOHLBHSJ-UHFFFAOYSA-N
MW460.26 g/mol
LogP5.64
Rot. Bonds7

About 1-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanyl)imidazole

1-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanyl)imidazole (PubChem CID 130366288) has the molecular formula C12H9F13N2S and a molecular weight of 460.26 g/mol. Its IUPAC name is 1-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanyl)imidazole.

Molecular Properties

Compound Name1-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanyl)imidazole
PubChem CID130366288
Molecular FormulaC12H9F13N2S
Molecular Weight460.26 g/mol
Exact Mass460.03
IUPAC Name1-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanyl)imidazole
SMILESCC(Sc1nccn1C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H9F13N2S/c1-5(28-6-26-3-4-27(6)2)7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h3-5H,1-2H3
InChIKeyCXBOGLUOHLBHSJ-UHFFFAOYSA-N
XLogP5.64
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.26
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanyl)imidazole?
The IUPAC name of 1-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanyl)imidazole (CID 130366288) is 1-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanyl)imidazole.
What is the SMILES notation for 1-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanyl)imidazole?
The canonical SMILES for 1-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanyl)imidazole is CC(Sc1nccn1C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanyl)imidazole?
The InChIKey is CXBOGLUOHLBHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F13N2S/c1-5(28-6-26-3-4-27(6)2)7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h3-5H,1-2H3.
What are the key properties of 1-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanyl)imidazole?
1-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanyl)imidazole has a molecular weight of 460.26 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanyl)imidazole is sourced from PubChem (CID 130366288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).