1-[(4-fluorophenyl)methyl]-4-nitroimidazole

C10H8FN3O2 — CID 741339

IUPAC1-[(4-fluorophenyl)methyl]-4-nitroimidazole
SMILESO=[N+]([O-])c1cn(Cc2ccc(F)cc2)cn1
InChIInChI=1S/C10H8FN3O2/c11-9-3-1-8(2-4-9)5-13-6-10(12-7-13)14(15)16/h1-4,6-7H,5H2
InChIKeyLLBADCKDSZVYBL-UHFFFAOYSA-N
MW221.19 g/mol
LogP1.98
Rot. Bonds3

About 1-[(4-fluorophenyl)methyl]-4-nitroimidazole

1-[(4-fluorophenyl)methyl]-4-nitroimidazole (PubChem CID 741339) has the molecular formula C10H8FN3O2 and a molecular weight of 221.19 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-4-nitroimidazole.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-4-nitroimidazole
PubChem CID741339
Molecular FormulaC10H8FN3O2
Molecular Weight221.19 g/mol
Exact Mass221.06
IUPAC Name1-[(4-fluorophenyl)methyl]-4-nitroimidazole
SMILESO=[N+]([O-])c1cn(Cc2ccc(F)cc2)cn1
InChIInChI=1S/C10H8FN3O2/c11-9-3-1-8(2-4-9)5-13-6-10(12-7-13)14(15)16/h1-4,6-7H,5H2
InChIKeyLLBADCKDSZVYBL-UHFFFAOYSA-N
XLogP1.98
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.19
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-4-nitroimidazole?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-4-nitroimidazole (CID 741339) is 1-[(4-fluorophenyl)methyl]-4-nitroimidazole.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-4-nitroimidazole?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-4-nitroimidazole is O=[N+]([O-])c1cn(Cc2ccc(F)cc2)cn1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-4-nitroimidazole?
The InChIKey is LLBADCKDSZVYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3O2/c11-9-3-1-8(2-4-9)5-13-6-10(12-7-13)14(15)16/h1-4,6-7H,5H2.
What are the key properties of 1-[(4-fluorophenyl)methyl]-4-nitroimidazole?
1-[(4-fluorophenyl)methyl]-4-nitroimidazole has a molecular weight of 221.19 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-4-nitroimidazole is sourced from PubChem (CID 741339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).