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

C18H14FN3O2 — CID 82150504

IUPAC4-[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]butanenitrile
SMILESN#CCCCn1c(-c2ccc(F)cc2)nc2cc3c(cc21)OCO3
InChIInChI=1S/C18H14FN3O2/c19-13-5-3-12(4-6-13)18-21-14-9-16-17(24-11-23-16)10-15(14)22(18)8-2-1-7-20/h3-6,9-10H,1-2,8,11H2
InChIKeyTXJOZJZROOEQAN-UHFFFAOYSA-N
MW323.33 g/mol
LogP3.87
Rot. Bonds4

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

4-[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]butanenitrile (PubChem CID 82150504) has the molecular formula C18H14FN3O2 and a molecular weight of 323.33 g/mol. Its IUPAC name is 4-[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]butanenitrile.

Molecular Properties

Compound Name4-[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]butanenitrile
PubChem CID82150504
Molecular FormulaC18H14FN3O2
Molecular Weight323.33 g/mol
Exact Mass323.11
IUPAC Name4-[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]butanenitrile
SMILESN#CCCCn1c(-c2ccc(F)cc2)nc2cc3c(cc21)OCO3
InChIInChI=1S/C18H14FN3O2/c19-13-5-3-12(4-6-13)18-21-14-9-16-17(24-11-23-16)10-15(14)22(18)8-2-1-7-20/h3-6,9-10H,1-2,8,11H2
InChIKeyTXJOZJZROOEQAN-UHFFFAOYSA-N
XLogP3.87
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]butanenitrile?
The IUPAC name of 4-[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]butanenitrile (CID 82150504) is 4-[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]butanenitrile.
What is the SMILES notation for 4-[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]butanenitrile?
The canonical SMILES for 4-[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]butanenitrile is N#CCCCn1c(-c2ccc(F)cc2)nc2cc3c(cc21)OCO3.
What is the InChIKey of 4-[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]butanenitrile?
The InChIKey is TXJOZJZROOEQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O2/c19-13-5-3-12(4-6-13)18-21-14-9-16-17(24-11-23-16)10-15(14)22(18)8-2-1-7-20/h3-6,9-10H,1-2,8,11H2.
What are the key properties of 4-[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]butanenitrile?
4-[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]butanenitrile has a molecular weight of 323.33 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]butanenitrile is sourced from PubChem (CID 82150504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).