4-(4-bromophenyl)-1-[difluoro(iodo)methyl]imidazole

C10H6BrF2IN2 — CID 156762899

IUPAC4-(4-bromophenyl)-1-[difluoro(iodo)methyl]imidazole
SMILESFC(F)(I)n1cnc(-c2ccc(Br)cc2)c1
InChIInChI=1S/C10H6BrF2IN2/c11-8-3-1-7(2-4-8)9-5-16(6-15-9)10(12,13)14/h1-6H
InChIKeyGTPWXBWETINZOO-UHFFFAOYSA-N
MW398.98 g/mol
LogP4.25
Rot. Bonds2

About 4-(4-bromophenyl)-1-[difluoro(iodo)methyl]imidazole

4-(4-bromophenyl)-1-[difluoro(iodo)methyl]imidazole (PubChem CID 156762899) has the molecular formula C10H6BrF2IN2 and a molecular weight of 398.98 g/mol. Its IUPAC name is 4-(4-bromophenyl)-1-[difluoro(iodo)methyl]imidazole.

Molecular Properties

Compound Name4-(4-bromophenyl)-1-[difluoro(iodo)methyl]imidazole
PubChem CID156762899
Molecular FormulaC10H6BrF2IN2
Molecular Weight398.98 g/mol
Exact Mass397.87
IUPAC Name4-(4-bromophenyl)-1-[difluoro(iodo)methyl]imidazole
SMILESFC(F)(I)n1cnc(-c2ccc(Br)cc2)c1
InChIInChI=1S/C10H6BrF2IN2/c11-8-3-1-7(2-4-8)9-5-16(6-15-9)10(12,13)14/h1-6H
InChIKeyGTPWXBWETINZOO-UHFFFAOYSA-N
XLogP4.25
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.98
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-bromophenyl)imidazol-1-yl]acetate
CID 3497322
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CID 121216031
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CID 82022750
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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-1-[difluoro(iodo)methyl]imidazole?
The IUPAC name of 4-(4-bromophenyl)-1-[difluoro(iodo)methyl]imidazole (CID 156762899) is 4-(4-bromophenyl)-1-[difluoro(iodo)methyl]imidazole.
What is the SMILES notation for 4-(4-bromophenyl)-1-[difluoro(iodo)methyl]imidazole?
The canonical SMILES for 4-(4-bromophenyl)-1-[difluoro(iodo)methyl]imidazole is FC(F)(I)n1cnc(-c2ccc(Br)cc2)c1.
What is the InChIKey of 4-(4-bromophenyl)-1-[difluoro(iodo)methyl]imidazole?
The InChIKey is GTPWXBWETINZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF2IN2/c11-8-3-1-7(2-4-8)9-5-16(6-15-9)10(12,13)14/h1-6H.
What are the key properties of 4-(4-bromophenyl)-1-[difluoro(iodo)methyl]imidazole?
4-(4-bromophenyl)-1-[difluoro(iodo)methyl]imidazole has a molecular weight of 398.98 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-1-[difluoro(iodo)methyl]imidazole is sourced from PubChem (CID 156762899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).