1-[4-(bromomethyl)-2-fluorophenyl]-2-propylimidazole

C13H14BrFN2 — CID 107086160

IUPAC1-[4-(bromomethyl)-2-fluorophenyl]-2-propylimidazole
SMILESCCCc1nccn1-c1ccc(CBr)cc1F
InChIInChI=1S/C13H14BrFN2/c1-2-3-13-16-6-7-17(13)12-5-4-10(9-14)8-11(12)15/h4-8H,2-3,9H2,1H3
InChIKeyYTTIONMZPWTYEM-UHFFFAOYSA-N
MW297.17 g/mol
LogP3.86
Rot. Bonds4

About 1-[4-(bromomethyl)-2-fluorophenyl]-2-propylimidazole

1-[4-(bromomethyl)-2-fluorophenyl]-2-propylimidazole (PubChem CID 107086160) has the molecular formula C13H14BrFN2 and a molecular weight of 297.17 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-2-fluorophenyl]-2-propylimidazole.

Molecular Properties

Compound Name1-[4-(bromomethyl)-2-fluorophenyl]-2-propylimidazole
PubChem CID107086160
Molecular FormulaC13H14BrFN2
Molecular Weight297.17 g/mol
Exact Mass296.03
IUPAC Name1-[4-(bromomethyl)-2-fluorophenyl]-2-propylimidazole
SMILESCCCc1nccn1-c1ccc(CBr)cc1F
InChIInChI=1S/C13H14BrFN2/c1-2-3-13-16-6-7-17(13)12-5-4-10(9-14)8-11(12)15/h4-8H,2-3,9H2,1H3
InChIKeyYTTIONMZPWTYEM-UHFFFAOYSA-N
XLogP3.86
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.17
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)-2-fluorophenyl]-2-propylimidazole?
The IUPAC name of 1-[4-(bromomethyl)-2-fluorophenyl]-2-propylimidazole (CID 107086160) is 1-[4-(bromomethyl)-2-fluorophenyl]-2-propylimidazole.
What is the SMILES notation for 1-[4-(bromomethyl)-2-fluorophenyl]-2-propylimidazole?
The canonical SMILES for 1-[4-(bromomethyl)-2-fluorophenyl]-2-propylimidazole is CCCc1nccn1-c1ccc(CBr)cc1F.
What is the InChIKey of 1-[4-(bromomethyl)-2-fluorophenyl]-2-propylimidazole?
The InChIKey is YTTIONMZPWTYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2/c1-2-3-13-16-6-7-17(13)12-5-4-10(9-14)8-11(12)15/h4-8H,2-3,9H2,1H3.
What are the key properties of 1-[4-(bromomethyl)-2-fluorophenyl]-2-propylimidazole?
1-[4-(bromomethyl)-2-fluorophenyl]-2-propylimidazole has a molecular weight of 297.17 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)-2-fluorophenyl]-2-propylimidazole is sourced from PubChem (CID 107086160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).