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

C12H9F13N2 — CID 87287948

IUPAC1-methyl-2-(1,2,2,3,3,4,4,5,5,6,7,8,8-tridecafluorooctyl)imidazole
SMILESCn1ccnc1C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)C(F)F
InChIInChI=1S/C12H9F13N2/c1-27-3-2-26-8(27)6(15)10(20,21)12(24,25)11(22,23)9(18,19)5(14)4(13)7(16)17/h2-7H,1H3
InChIKeyBGZKKFYWCYVWCH-UHFFFAOYSA-N
MW428.19 g/mol
LogP4.91
Rot. Bonds8

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

1-methyl-2-(1,2,2,3,3,4,4,5,5,6,7,8,8-tridecafluorooctyl)imidazole (PubChem CID 87287948) has the molecular formula C12H9F13N2 and a molecular weight of 428.19 g/mol. Its IUPAC name is 1-methyl-2-(1,2,2,3,3,4,4,5,5,6,7,8,8-tridecafluorooctyl)imidazole.

Molecular Properties

Compound Name1-methyl-2-(1,2,2,3,3,4,4,5,5,6,7,8,8-tridecafluorooctyl)imidazole
PubChem CID87287948
Molecular FormulaC12H9F13N2
Molecular Weight428.19 g/mol
Exact Mass428.06
IUPAC Name1-methyl-2-(1,2,2,3,3,4,4,5,5,6,7,8,8-tridecafluorooctyl)imidazole
SMILESCn1ccnc1C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)C(F)F
InChIInChI=1S/C12H9F13N2/c1-27-3-2-26-8(27)6(15)10(20,21)12(24,25)11(22,23)9(18,19)5(14)4(13)7(16)17/h2-7H,1H3
InChIKeyBGZKKFYWCYVWCH-UHFFFAOYSA-N
XLogP4.91
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.19
LogP ≤ 54.91
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-(1,2,2,3,3,4,4,5,5,6,7,8,8-tridecafluorooctyl)imidazole?
The IUPAC name of 1-methyl-2-(1,2,2,3,3,4,4,5,5,6,7,8,8-tridecafluorooctyl)imidazole (CID 87287948) is 1-methyl-2-(1,2,2,3,3,4,4,5,5,6,7,8,8-tridecafluorooctyl)imidazole.
What is the SMILES notation for 1-methyl-2-(1,2,2,3,3,4,4,5,5,6,7,8,8-tridecafluorooctyl)imidazole?
The canonical SMILES for 1-methyl-2-(1,2,2,3,3,4,4,5,5,6,7,8,8-tridecafluorooctyl)imidazole is Cn1ccnc1C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)C(F)F.
What is the InChIKey of 1-methyl-2-(1,2,2,3,3,4,4,5,5,6,7,8,8-tridecafluorooctyl)imidazole?
The InChIKey is BGZKKFYWCYVWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F13N2/c1-27-3-2-26-8(27)6(15)10(20,21)12(24,25)11(22,23)9(18,19)5(14)4(13)7(16)17/h2-7H,1H3.
What are the key properties of 1-methyl-2-(1,2,2,3,3,4,4,5,5,6,7,8,8-tridecafluorooctyl)imidazole?
1-methyl-2-(1,2,2,3,3,4,4,5,5,6,7,8,8-tridecafluorooctyl)imidazole has a molecular weight of 428.19 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(1,2,2,3,3,4,4,5,5,6,7,8,8-tridecafluorooctyl)imidazole is sourced from PubChem (CID 87287948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).