1-[2-(3,5-difluorophenyl)ethyl]-5-iodobenzimidazol-2-amine

C15H12F2IN3 — CID 66082390

IUPAC1-[2-(3,5-difluorophenyl)ethyl]-5-iodobenzimidazol-2-amine
SMILESNc1nc2cc(I)ccc2n1CCc1cc(F)cc(F)c1
InChIInChI=1S/C15H12F2IN3/c16-10-5-9(6-11(17)7-10)3-4-21-14-2-1-12(18)8-13(14)20-15(21)19/h1-2,5-8H,3-4H2,(H2,19,20)
InChIKeyAKXBJYJLJQCFEF-UHFFFAOYSA-N
MW399.18 g/mol
LogP3.74
Rot. Bonds3

About 1-[2-(3,5-difluorophenyl)ethyl]-5-iodobenzimidazol-2-amine

1-[2-(3,5-difluorophenyl)ethyl]-5-iodobenzimidazol-2-amine (PubChem CID 66082390) has the molecular formula C15H12F2IN3 and a molecular weight of 399.18 g/mol. Its IUPAC name is 1-[2-(3,5-difluorophenyl)ethyl]-5-iodobenzimidazol-2-amine.

Molecular Properties

Compound Name1-[2-(3,5-difluorophenyl)ethyl]-5-iodobenzimidazol-2-amine
PubChem CID66082390
Molecular FormulaC15H12F2IN3
Molecular Weight399.18 g/mol
Exact Mass399.00
IUPAC Name1-[2-(3,5-difluorophenyl)ethyl]-5-iodobenzimidazol-2-amine
SMILESNc1nc2cc(I)ccc2n1CCc1cc(F)cc(F)c1
InChIInChI=1S/C15H12F2IN3/c16-10-5-9(6-11(17)7-10)3-4-21-14-2-1-12(18)8-13(14)20-15(21)19/h1-2,5-8H,3-4H2,(H2,19,20)
InChIKeyAKXBJYJLJQCFEF-UHFFFAOYSA-N
XLogP3.74
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.18
LogP ≤ 53.74
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

5-bromo-1-[2-(3,5-difluorophenyl)ethyl]benzimidazol-2-amine
CID 62616840
5-iodo-1-(2-pyridin-4-ylethyl)benzimidazol-2-amine
CID 66080794
5-iodo-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzimidazol-2-amine
CID 106419713
1-[2-(5-chlorothiophen-2-yl)ethyl]-5-iodobenzimidazol-2-amine
CID 106036111
1-[2-(4-fluorophenyl)ethyl]-5-methylbenzimidazol-2-amine
CID 43661501
1-[2-(3-fluorophenyl)ethyl]-5-methylbenzimidazol-2-amine
CID 43662152
6-fluoro-1-[2-(4-fluorophenyl)ethyl]-5-iodobenzimidazol-2-amine
CID 66099992
1-[2-(3,5-difluorophenyl)ethyl]-7-methylbenzimidazol-2-amine
CID 115552468
1-[2-[di(propan-2-yl)amino]ethyl]-5-iodobenzimidazol-2-amine
CID 66080783
1-(3-ethylsulfanylpropyl)-5-iodobenzimidazol-2-amine
CID 114248498
5-iodo-1-[(4-methoxyphenyl)methyl]benzimidazol-2-amine
CID 66080984
5-chloro-6-fluoro-1-[2-(4-fluorophenyl)ethyl]benzimidazol-2-amine
CID 66078679

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-difluorophenyl)ethyl]-5-iodobenzimidazol-2-amine?
The IUPAC name of 1-[2-(3,5-difluorophenyl)ethyl]-5-iodobenzimidazol-2-amine (CID 66082390) is 1-[2-(3,5-difluorophenyl)ethyl]-5-iodobenzimidazol-2-amine.
What is the SMILES notation for 1-[2-(3,5-difluorophenyl)ethyl]-5-iodobenzimidazol-2-amine?
The canonical SMILES for 1-[2-(3,5-difluorophenyl)ethyl]-5-iodobenzimidazol-2-amine is Nc1nc2cc(I)ccc2n1CCc1cc(F)cc(F)c1.
What is the InChIKey of 1-[2-(3,5-difluorophenyl)ethyl]-5-iodobenzimidazol-2-amine?
The InChIKey is AKXBJYJLJQCFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2IN3/c16-10-5-9(6-11(17)7-10)3-4-21-14-2-1-12(18)8-13(14)20-15(21)19/h1-2,5-8H,3-4H2,(H2,19,20).
What are the key properties of 1-[2-(3,5-difluorophenyl)ethyl]-5-iodobenzimidazol-2-amine?
1-[2-(3,5-difluorophenyl)ethyl]-5-iodobenzimidazol-2-amine has a molecular weight of 399.18 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-difluorophenyl)ethyl]-5-iodobenzimidazol-2-amine is sourced from PubChem (CID 66082390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).