1-(1,3-benzodioxol-5-yl)-7-fluoro-6-pyridin-4-ylbenzimidazole

C19H12FN3O2 — CID 146315994

IUPAC1-(1,3-benzodioxol-5-yl)-7-fluoro-6-pyridin-4-ylbenzimidazole
SMILESFc1c(-c2ccncc2)ccc2ncn(-c3ccc4c(c3)OCO4)c12
InChIInChI=1S/C19H12FN3O2/c20-18-14(12-5-7-21-8-6-12)2-3-15-19(18)23(10-22-15)13-1-4-16-17(9-13)25-11-24-16/h1-10H,11H2
InChIKeyYUAKVMIYOHSBTO-UHFFFAOYSA-N
MW333.32 g/mol
LogP3.96
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-7-fluoro-6-pyridin-4-ylbenzimidazole

1-(1,3-benzodioxol-5-yl)-7-fluoro-6-pyridin-4-ylbenzimidazole (PubChem CID 146315994) has the molecular formula C19H12FN3O2 and a molecular weight of 333.32 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-7-fluoro-6-pyridin-4-ylbenzimidazole.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-7-fluoro-6-pyridin-4-ylbenzimidazole
PubChem CID146315994
Molecular FormulaC19H12FN3O2
Molecular Weight333.32 g/mol
Exact Mass333.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-7-fluoro-6-pyridin-4-ylbenzimidazole
SMILESFc1c(-c2ccncc2)ccc2ncn(-c3ccc4c(c3)OCO4)c12
InChIInChI=1S/C19H12FN3O2/c20-18-14(12-5-7-21-8-6-12)2-3-15-19(18)23(10-22-15)13-1-4-16-17(9-13)25-11-24-16/h1-10H,11H2
InChIKeyYUAKVMIYOHSBTO-UHFFFAOYSA-N
XLogP3.96
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-7-fluoro-6-pyridin-4-ylbenzimidazole?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-7-fluoro-6-pyridin-4-ylbenzimidazole (CID 146315994) is 1-(1,3-benzodioxol-5-yl)-7-fluoro-6-pyridin-4-ylbenzimidazole.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-7-fluoro-6-pyridin-4-ylbenzimidazole?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-7-fluoro-6-pyridin-4-ylbenzimidazole is Fc1c(-c2ccncc2)ccc2ncn(-c3ccc4c(c3)OCO4)c12.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-7-fluoro-6-pyridin-4-ylbenzimidazole?
The InChIKey is YUAKVMIYOHSBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12FN3O2/c20-18-14(12-5-7-21-8-6-12)2-3-15-19(18)23(10-22-15)13-1-4-16-17(9-13)25-11-24-16/h1-10H,11H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-7-fluoro-6-pyridin-4-ylbenzimidazole?
1-(1,3-benzodioxol-5-yl)-7-fluoro-6-pyridin-4-ylbenzimidazole has a molecular weight of 333.32 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-7-fluoro-6-pyridin-4-ylbenzimidazole is sourced from PubChem (CID 146315994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).