3-[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propanenitrile

C17H12FN3O2 — CID 94748714

IUPAC3-[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propanenitrile
SMILESN#CCCn1c(-c2ccc(F)cc2)nc2cc3c(cc21)OCO3
InChIInChI=1S/C17H12FN3O2/c18-12-4-2-11(3-5-12)17-20-13-8-15-16(23-10-22-15)9-14(13)21(17)7-1-6-19/h2-5,8-9H,1,7,10H2
InChIKeyAYOBPIIWCFMBFR-UHFFFAOYSA-N
MW309.30 g/mol
LogP3.48
Rot. Bonds3

About 3-[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propanenitrile

3-[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propanenitrile (PubChem CID 94748714) has the molecular formula C17H12FN3O2 and a molecular weight of 309.30 g/mol. Its IUPAC name is 3-[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propanenitrile.

Molecular Properties

Compound Name3-[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propanenitrile
PubChem CID94748714
Molecular FormulaC17H12FN3O2
Molecular Weight309.30 g/mol
Exact Mass309.09
IUPAC Name3-[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propanenitrile
SMILESN#CCCn1c(-c2ccc(F)cc2)nc2cc3c(cc21)OCO3
InChIInChI=1S/C17H12FN3O2/c18-12-4-2-11(3-5-12)17-20-13-8-15-16(23-10-22-15)9-14(13)21(17)7-1-6-19/h2-5,8-9H,1,7,10H2
InChIKeyAYOBPIIWCFMBFR-UHFFFAOYSA-N
XLogP3.48
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propanenitrile?
The IUPAC name of 3-[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propanenitrile (CID 94748714) is 3-[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propanenitrile.
What is the SMILES notation for 3-[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propanenitrile?
The canonical SMILES for 3-[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propanenitrile is N#CCCn1c(-c2ccc(F)cc2)nc2cc3c(cc21)OCO3.
What is the InChIKey of 3-[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propanenitrile?
The InChIKey is AYOBPIIWCFMBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O2/c18-12-4-2-11(3-5-12)17-20-13-8-15-16(23-10-22-15)9-14(13)21(17)7-1-6-19/h2-5,8-9H,1,7,10H2.
What are the key properties of 3-[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propanenitrile?
3-[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propanenitrile has a molecular weight of 309.30 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propanenitrile is sourced from PubChem (CID 94748714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).