1-methyl-2-(1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl)imidazole

C12H9F13N2 — CID 87287949

IUPAC1-methyl-2-(1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl)imidazole
SMILESCn1ccnc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F
InChIInChI=1S/C12H9F13N2/c1-27-5-4-26-6(27)9(18,19)11(22,23)12(24,25)10(20,21)7(13,14)2-3-8(15,16)17/h4-5H,2-3H2,1H3
InChIKeyMZVABRYHBAMALW-UHFFFAOYSA-N
MW428.19 g/mol
LogP5.40
Rot. Bonds7

About 1-methyl-2-(1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl)imidazole

1-methyl-2-(1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl)imidazole (PubChem CID 87287949) has the molecular formula C12H9F13N2 and a molecular weight of 428.19 g/mol. Its IUPAC name is 1-methyl-2-(1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl)imidazole.

Molecular Properties

Compound Name1-methyl-2-(1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl)imidazole
PubChem CID87287949
Molecular FormulaC12H9F13N2
Molecular Weight428.19 g/mol
Exact Mass428.06
IUPAC Name1-methyl-2-(1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl)imidazole
SMILESCn1ccnc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F
InChIInChI=1S/C12H9F13N2/c1-27-5-4-26-6(27)9(18,19)11(22,23)12(24,25)10(20,21)7(13,14)2-3-8(15,16)17/h4-5H,2-3H2,1H3
InChIKeyMZVABRYHBAMALW-UHFFFAOYSA-N
XLogP5.40
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.19
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl)imidazole?
The IUPAC name of 1-methyl-2-(1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl)imidazole (CID 87287949) is 1-methyl-2-(1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl)imidazole.
What is the SMILES notation for 1-methyl-2-(1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl)imidazole?
The canonical SMILES for 1-methyl-2-(1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl)imidazole is Cn1ccnc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F.
What is the InChIKey of 1-methyl-2-(1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl)imidazole?
The InChIKey is MZVABRYHBAMALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F13N2/c1-27-5-4-26-6(27)9(18,19)11(22,23)12(24,25)10(20,21)7(13,14)2-3-8(15,16)17/h4-5H,2-3H2,1H3.
What are the key properties of 1-methyl-2-(1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl)imidazole?
1-methyl-2-(1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl)imidazole has a molecular weight of 428.19 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl)imidazole is sourced from PubChem (CID 87287949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).