2-(1,1,2,2,2-pentafluoroethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole

C11H7F5N2O2 — CID 141061438

IUPAC2-(1,1,2,2,2-pentafluoroethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole
SMILESFC(F)(F)C(F)(F)c1nc2c3c(ccc2[nH]1)OCCO3
InChIInChI=1S/C11H7F5N2O2/c12-10(13,11(14,15)16)9-17-5-1-2-6-8(7(5)18-9)20-4-3-19-6/h1-2H,3-4H2,(H,17,18)
InChIKeyLUPQVVZAVYJVNV-UHFFFAOYSA-N
MW294.18 g/mol
LogP2.99
Rot. Bonds1

About 2-(1,1,2,2,2-pentafluoroethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole

2-(1,1,2,2,2-pentafluoroethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole (PubChem CID 141061438) has the molecular formula C11H7F5N2O2 and a molecular weight of 294.18 g/mol. Its IUPAC name is 2-(1,1,2,2,2-pentafluoroethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole.

Molecular Properties

Compound Name2-(1,1,2,2,2-pentafluoroethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole
PubChem CID141061438
Molecular FormulaC11H7F5N2O2
Molecular Weight294.18 g/mol
Exact Mass294.04
IUPAC Name2-(1,1,2,2,2-pentafluoroethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole
SMILESFC(F)(F)C(F)(F)c1nc2c3c(ccc2[nH]1)OCCO3
InChIInChI=1S/C11H7F5N2O2/c12-10(13,11(14,15)16)9-17-5-1-2-6-8(7(5)18-9)20-4-3-19-6/h1-2H,3-4H2,(H,17,18)
InChIKeyLUPQVVZAVYJVNV-UHFFFAOYSA-N
XLogP2.99
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.18
LogP ≤ 52.99
H-Bond Donors ≤ 51
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 2-(1,1,2,2,2-pentafluoroethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole?
The IUPAC name of 2-(1,1,2,2,2-pentafluoroethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole (CID 141061438) is 2-(1,1,2,2,2-pentafluoroethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole.
What is the SMILES notation for 2-(1,1,2,2,2-pentafluoroethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole?
The canonical SMILES for 2-(1,1,2,2,2-pentafluoroethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole is FC(F)(F)C(F)(F)c1nc2c3c(ccc2[nH]1)OCCO3.
What is the InChIKey of 2-(1,1,2,2,2-pentafluoroethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole?
The InChIKey is LUPQVVZAVYJVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F5N2O2/c12-10(13,11(14,15)16)9-17-5-1-2-6-8(7(5)18-9)20-4-3-19-6/h1-2H,3-4H2,(H,17,18).
What are the key properties of 2-(1,1,2,2,2-pentafluoroethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole?
2-(1,1,2,2,2-pentafluoroethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole has a molecular weight of 294.18 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,2-pentafluoroethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole is sourced from PubChem (CID 141061438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).