2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-benzo[f]benzimidazole

C17H7F13N2 — CID 138756618

IUPAC2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-benzo[f]benzimidazole
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cc3ccccc3cc2[nH]1
InChIInChI=1S/C17H7F13N2/c18-12(19,11-31-9-5-7-3-1-2-4-8(7)6-10(9)32-11)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h1-6H,(H,31,32)
InChIKeyFMRWWBPVGDEXIP-UHFFFAOYSA-N
MW486.23 g/mol
LogP6.91
Rot. Bonds5

About 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-benzo[f]benzimidazole

2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-benzo[f]benzimidazole (PubChem CID 138756618) has the molecular formula C17H7F13N2 and a molecular weight of 486.23 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-benzo[f]benzimidazole.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-benzo[f]benzimidazole
PubChem CID138756618
Molecular FormulaC17H7F13N2
Molecular Weight486.23 g/mol
Exact Mass486.04
IUPAC Name2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-benzo[f]benzimidazole
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cc3ccccc3cc2[nH]1
InChIInChI=1S/C17H7F13N2/c18-12(19,11-31-9-5-7-3-1-2-4-8(7)6-10(9)32-11)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h1-6H,(H,31,32)
InChIKeyFMRWWBPVGDEXIP-UHFFFAOYSA-N
XLogP6.91
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.23
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-benzo[f]benzimidazole?
The IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-benzo[f]benzimidazole (CID 138756618) is 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-benzo[f]benzimidazole.
What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-benzo[f]benzimidazole?
The canonical SMILES for 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-benzo[f]benzimidazole is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cc3ccccc3cc2[nH]1.
What is the InChIKey of 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-benzo[f]benzimidazole?
The InChIKey is FMRWWBPVGDEXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7F13N2/c18-12(19,11-31-9-5-7-3-1-2-4-8(7)6-10(9)32-11)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h1-6H,(H,31,32).
What are the key properties of 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-benzo[f]benzimidazole?
2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-benzo[f]benzimidazole has a molecular weight of 486.23 g/mol, XLogP of 6.91, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-benzo[f]benzimidazole is sourced from PubChem (CID 138756618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).