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

C13H17FIN3 — CID 104829013

IUPAC1-(3,3-dimethylbutan-2-yl)-6-fluoro-5-iodobenzimidazol-2-amine
SMILESCC(n1c(N)nc2cc(I)c(F)cc21)C(C)(C)C
InChIInChI=1S/C13H17FIN3/c1-7(13(2,3)4)18-11-5-8(14)9(15)6-10(11)17-12(18)16/h5-7H,1-4H3,(H2,16,17)
InChIKeyWGWZFSGPDSOJBH-UHFFFAOYSA-N
MW361.20 g/mol
LogP3.97
Rot. Bonds1

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

1-(3,3-dimethylbutan-2-yl)-6-fluoro-5-iodobenzimidazol-2-amine (PubChem CID 104829013) has the molecular formula C13H17FIN3 and a molecular weight of 361.20 g/mol. Its IUPAC name is 1-(3,3-dimethylbutan-2-yl)-6-fluoro-5-iodobenzimidazol-2-amine.

Molecular Properties

Compound Name1-(3,3-dimethylbutan-2-yl)-6-fluoro-5-iodobenzimidazol-2-amine
PubChem CID104829013
Molecular FormulaC13H17FIN3
Molecular Weight361.20 g/mol
Exact Mass361.05
IUPAC Name1-(3,3-dimethylbutan-2-yl)-6-fluoro-5-iodobenzimidazol-2-amine
SMILESCC(n1c(N)nc2cc(I)c(F)cc21)C(C)(C)C
InChIInChI=1S/C13H17FIN3/c1-7(13(2,3)4)18-11-5-8(14)9(15)6-10(11)17-12(18)16/h5-7H,1-4H3,(H2,16,17)
InChIKeyWGWZFSGPDSOJBH-UHFFFAOYSA-N
XLogP3.97
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.20
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-5-iodo-1-(3-methylbutan-2-yl)benzimidazol-2-amine
CID 66102154
2-(2-amino-6-fluoro-5-iodobenzimidazol-1-yl)-N-methylpropanamide
CID 66102164
1-(3,3-dimethylbutan-2-yl)-6-fluorobenzimidazol-2-amine
CID 104828994
6-fluoro-5-iodo-1-(1-methylsulfonylpropan-2-yl)benzimidazol-2-amine
CID 66101202
6-fluoro-5-iodo-1-(3-methylbutyl)benzimidazol-2-amine
CID 66102345
6-fluoro-5-iodo-1-(3,3,3-trifluoropropyl)benzimidazol-2-amine
CID 66100609
6-fluoro-5-iodo-1-(2-piperidin-1-ylpropyl)benzimidazol-2-amine
CID 66101974
1-(1-ethylcyclobutyl)-6-fluoro-5-iodobenzimidazol-2-amine
CID 113488932
6-fluoro-5-iodo-1-[(1-methylcyclobutyl)methyl]benzimidazol-2-amine
CID 114108848
1-(3,3-dimethylbutan-2-yl)-6-(2-phenylethynyl)benzimidazol-2-amine
CID 66868796
2-(chloromethyl)-6-fluoro-5-iodo-1-(2-methylpentan-3-yl)benzimidazole
CID 66094669
1-[(2-ethylphenyl)methyl]-6-fluoro-5-iodobenzimidazol-2-amine
CID 66101204

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutan-2-yl)-6-fluoro-5-iodobenzimidazol-2-amine?
The IUPAC name of 1-(3,3-dimethylbutan-2-yl)-6-fluoro-5-iodobenzimidazol-2-amine (CID 104829013) is 1-(3,3-dimethylbutan-2-yl)-6-fluoro-5-iodobenzimidazol-2-amine.
What is the SMILES notation for 1-(3,3-dimethylbutan-2-yl)-6-fluoro-5-iodobenzimidazol-2-amine?
The canonical SMILES for 1-(3,3-dimethylbutan-2-yl)-6-fluoro-5-iodobenzimidazol-2-amine is CC(n1c(N)nc2cc(I)c(F)cc21)C(C)(C)C.
What is the InChIKey of 1-(3,3-dimethylbutan-2-yl)-6-fluoro-5-iodobenzimidazol-2-amine?
The InChIKey is WGWZFSGPDSOJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FIN3/c1-7(13(2,3)4)18-11-5-8(14)9(15)6-10(11)17-12(18)16/h5-7H,1-4H3,(H2,16,17).
What are the key properties of 1-(3,3-dimethylbutan-2-yl)-6-fluoro-5-iodobenzimidazol-2-amine?
1-(3,3-dimethylbutan-2-yl)-6-fluoro-5-iodobenzimidazol-2-amine has a molecular weight of 361.20 g/mol, XLogP of 3.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutan-2-yl)-6-fluoro-5-iodobenzimidazol-2-amine is sourced from PubChem (CID 104829013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).