1-(1,3-benzodioxol-5-yl)-6-fluoro-5-iodobenzimidazol-2-amine

C14H9FIN3O2 — CID 66099411

IUPAC1-(1,3-benzodioxol-5-yl)-6-fluoro-5-iodobenzimidazol-2-amine
SMILESNc1nc2cc(I)c(F)cc2n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C14H9FIN3O2/c15-8-4-11-10(5-9(8)16)18-14(17)19(11)7-1-2-12-13(3-7)21-6-20-12/h1-5H,6H2,(H2,17,18)
InChIKeyJRQVTDQGMFOPLY-UHFFFAOYSA-N
MW397.15 g/mol
LogP3.08
Rot. Bonds1

About 1-(1,3-benzodioxol-5-yl)-6-fluoro-5-iodobenzimidazol-2-amine

1-(1,3-benzodioxol-5-yl)-6-fluoro-5-iodobenzimidazol-2-amine (PubChem CID 66099411) has the molecular formula C14H9FIN3O2 and a molecular weight of 397.15 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-6-fluoro-5-iodobenzimidazol-2-amine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-6-fluoro-5-iodobenzimidazol-2-amine
PubChem CID66099411
Molecular FormulaC14H9FIN3O2
Molecular Weight397.15 g/mol
Exact Mass396.97
IUPAC Name1-(1,3-benzodioxol-5-yl)-6-fluoro-5-iodobenzimidazol-2-amine
SMILESNc1nc2cc(I)c(F)cc2n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C14H9FIN3O2/c15-8-4-11-10(5-9(8)16)18-14(17)19(11)7-1-2-12-13(3-7)21-6-20-12/h1-5H,6H2,(H2,17,18)
InChIKeyJRQVTDQGMFOPLY-UHFFFAOYSA-N
XLogP3.08
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.15
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-difluorophenyl)-6-fluoro-5-iodobenzimidazol-2-amine
CID 66100981
1-(1-benzothiophen-5-yl)-6-fluoro-5-iodobenzimidazol-2-amine
CID 66101395
1-(4-bromo-2,3-dichlorophenyl)-6-fluoro-5-iodobenzimidazol-2-amine
CID 107791621
1-(1,3-benzodioxol-5-yl)-2-(chloromethyl)-5-iodobenzimidazole
CID 66081022
1-(4-bromo-2-ethylphenyl)-6-fluoro-5-iodobenzimidazol-2-amine
CID 81287131
3-(1,3-benzodioxol-5-yl)-7-methylimidazo[4,5-b]pyridin-2-amine
CID 79277003
5-chloro-6-fluoro-1-(4-methylphenyl)benzimidazol-2-amine
CID 66077135
3-(1,3-benzodioxol-5-yl)-6-bromo-5-fluoro-1H-benzimidazole-2-thione
CID 66088783
1-(3,4-difluorophenyl)-5-fluorobenzimidazol-2-amine
CID 43661787
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methylbenzimidazol-2-amine
CID 115552214
2-(chloromethyl)-6-fluoro-1-(4-fluoro-3-methylphenyl)-5-iodobenzimidazole
CID 66093447
1-(4-bromo-3-methylphenyl)-5-chloro-6-fluorobenzimidazol-2-amine
CID 66077330

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-6-fluoro-5-iodobenzimidazol-2-amine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-6-fluoro-5-iodobenzimidazol-2-amine (CID 66099411) is 1-(1,3-benzodioxol-5-yl)-6-fluoro-5-iodobenzimidazol-2-amine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-6-fluoro-5-iodobenzimidazol-2-amine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-6-fluoro-5-iodobenzimidazol-2-amine is Nc1nc2cc(I)c(F)cc2n1-c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-6-fluoro-5-iodobenzimidazol-2-amine?
The InChIKey is JRQVTDQGMFOPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FIN3O2/c15-8-4-11-10(5-9(8)16)18-14(17)19(11)7-1-2-12-13(3-7)21-6-20-12/h1-5H,6H2,(H2,17,18).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-6-fluoro-5-iodobenzimidazol-2-amine?
1-(1,3-benzodioxol-5-yl)-6-fluoro-5-iodobenzimidazol-2-amine has a molecular weight of 397.15 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-6-fluoro-5-iodobenzimidazol-2-amine is sourced from PubChem (CID 66099411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).