5-iodo-1-(2,4,5-trifluorophenyl)benzimidazol-2-amine

C13H7F3IN3 — CID 66082790

IUPAC5-iodo-1-(2,4,5-trifluorophenyl)benzimidazol-2-amine
SMILESNc1nc2cc(I)ccc2n1-c1cc(F)c(F)cc1F
InChIInChI=1S/C13H7F3IN3/c14-7-4-9(16)12(5-8(7)15)20-11-2-1-6(17)3-10(11)19-13(20)18/h1-5H,(H2,18,19)
InChIKeyLMJMLSHZGZGDHU-UHFFFAOYSA-N
MW389.12 g/mol
LogP3.63
Rot. Bonds1

About 5-iodo-1-(2,4,5-trifluorophenyl)benzimidazol-2-amine

5-iodo-1-(2,4,5-trifluorophenyl)benzimidazol-2-amine (PubChem CID 66082790) has the molecular formula C13H7F3IN3 and a molecular weight of 389.12 g/mol. Its IUPAC name is 5-iodo-1-(2,4,5-trifluorophenyl)benzimidazol-2-amine.

Molecular Properties

Compound Name5-iodo-1-(2,4,5-trifluorophenyl)benzimidazol-2-amine
PubChem CID66082790
Molecular FormulaC13H7F3IN3
Molecular Weight389.12 g/mol
Exact Mass388.96
IUPAC Name5-iodo-1-(2,4,5-trifluorophenyl)benzimidazol-2-amine
SMILESNc1nc2cc(I)ccc2n1-c1cc(F)c(F)cc1F
InChIInChI=1S/C13H7F3IN3/c14-7-4-9(16)12(5-8(7)15)20-11-2-1-6(17)3-10(11)19-13(20)18/h1-5H,(H2,18,19)
InChIKeyLMJMLSHZGZGDHU-UHFFFAOYSA-N
XLogP3.63
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.12
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-1-(2,4,5-trifluorophenyl)benzimidazol-2-amine?
The IUPAC name of 5-iodo-1-(2,4,5-trifluorophenyl)benzimidazol-2-amine (CID 66082790) is 5-iodo-1-(2,4,5-trifluorophenyl)benzimidazol-2-amine.
What is the SMILES notation for 5-iodo-1-(2,4,5-trifluorophenyl)benzimidazol-2-amine?
The canonical SMILES for 5-iodo-1-(2,4,5-trifluorophenyl)benzimidazol-2-amine is Nc1nc2cc(I)ccc2n1-c1cc(F)c(F)cc1F.
What is the InChIKey of 5-iodo-1-(2,4,5-trifluorophenyl)benzimidazol-2-amine?
The InChIKey is LMJMLSHZGZGDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3IN3/c14-7-4-9(16)12(5-8(7)15)20-11-2-1-6(17)3-10(11)19-13(20)18/h1-5H,(H2,18,19).
What are the key properties of 5-iodo-1-(2,4,5-trifluorophenyl)benzimidazol-2-amine?
5-iodo-1-(2,4,5-trifluorophenyl)benzimidazol-2-amine has a molecular weight of 389.12 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1-(2,4,5-trifluorophenyl)benzimidazol-2-amine is sourced from PubChem (CID 66082790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).