1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-(trifluoromethyl)-2H-imidazole

C8H4F12N2 — CID 174637669

IUPAC1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-(trifluoromethyl)-2H-imidazole
SMILESFC(F)(F)N1C=CN(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C8H4F12N2/c9-4(10,6(13,14)15)5(11,12)7(16,17)21-1-2-22(3-21)8(18,19)20/h1-2H,3H2
InChIKeyGNKWIXWRPPPOLR-UHFFFAOYSA-N
MW356.11 g/mol
LogP3.98
Rot. Bonds3

About 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-(trifluoromethyl)-2H-imidazole

1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-(trifluoromethyl)-2H-imidazole (PubChem CID 174637669) has the molecular formula C8H4F12N2 and a molecular weight of 356.11 g/mol. Its IUPAC name is 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-(trifluoromethyl)-2H-imidazole.

Molecular Properties

Compound Name1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-(trifluoromethyl)-2H-imidazole
PubChem CID174637669
Molecular FormulaC8H4F12N2
Molecular Weight356.11 g/mol
Exact Mass356.02
IUPAC Name1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-(trifluoromethyl)-2H-imidazole
SMILESFC(F)(F)N1C=CN(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C8H4F12N2/c9-4(10,6(13,14)15)5(11,12)7(16,17)21-1-2-22(3-21)8(18,19)20/h1-2H,3H2
InChIKeyGNKWIXWRPPPOLR-UHFFFAOYSA-N
XLogP3.98
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.11
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-(trifluoromethyl)-2H-imidazole?
The IUPAC name of 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-(trifluoromethyl)-2H-imidazole (CID 174637669) is 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-(trifluoromethyl)-2H-imidazole.
What is the SMILES notation for 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-(trifluoromethyl)-2H-imidazole?
The canonical SMILES for 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-(trifluoromethyl)-2H-imidazole is FC(F)(F)N1C=CN(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1.
What is the InChIKey of 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-(trifluoromethyl)-2H-imidazole?
The InChIKey is GNKWIXWRPPPOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F12N2/c9-4(10,6(13,14)15)5(11,12)7(16,17)21-1-2-22(3-21)8(18,19)20/h1-2H,3H2.
What are the key properties of 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-(trifluoromethyl)-2H-imidazole?
1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-(trifluoromethyl)-2H-imidazole has a molecular weight of 356.11 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-(trifluoromethyl)-2H-imidazole is sourced from PubChem (CID 174637669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).