1-[4-(chloromethyl)-2-fluorophenyl]-2-ethylimidazole

C12H12ClFN2 — CID 61405637

IUPAC1-[4-(chloromethyl)-2-fluorophenyl]-2-ethylimidazole
SMILESCCc1nccn1-c1ccc(CCl)cc1F
InChIInChI=1S/C12H12ClFN2/c1-2-12-15-5-6-16(12)11-4-3-9(8-13)7-10(11)14/h3-7H,2,8H2,1H3
InChIKeyCAOFQLYZGBIOSB-UHFFFAOYSA-N
MW238.69 g/mol
LogP3.31
Rot. Bonds3

About 1-[4-(chloromethyl)-2-fluorophenyl]-2-ethylimidazole

1-[4-(chloromethyl)-2-fluorophenyl]-2-ethylimidazole (PubChem CID 61405637) has the molecular formula C12H12ClFN2 and a molecular weight of 238.69 g/mol. Its IUPAC name is 1-[4-(chloromethyl)-2-fluorophenyl]-2-ethylimidazole.

Molecular Properties

Compound Name1-[4-(chloromethyl)-2-fluorophenyl]-2-ethylimidazole
PubChem CID61405637
Molecular FormulaC12H12ClFN2
Molecular Weight238.69 g/mol
Exact Mass238.07
IUPAC Name1-[4-(chloromethyl)-2-fluorophenyl]-2-ethylimidazole
SMILESCCc1nccn1-c1ccc(CCl)cc1F
InChIInChI=1S/C12H12ClFN2/c1-2-12-15-5-6-16(12)11-4-3-9(8-13)7-10(11)14/h3-7H,2,8H2,1H3
InChIKeyCAOFQLYZGBIOSB-UHFFFAOYSA-N
XLogP3.31
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.69
LogP ≤ 53.31
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-(chloromethyl)-2-fluorophenyl]-2-ethylimidazole?
The IUPAC name of 1-[4-(chloromethyl)-2-fluorophenyl]-2-ethylimidazole (CID 61405637) is 1-[4-(chloromethyl)-2-fluorophenyl]-2-ethylimidazole.
What is the SMILES notation for 1-[4-(chloromethyl)-2-fluorophenyl]-2-ethylimidazole?
The canonical SMILES for 1-[4-(chloromethyl)-2-fluorophenyl]-2-ethylimidazole is CCc1nccn1-c1ccc(CCl)cc1F.
What is the InChIKey of 1-[4-(chloromethyl)-2-fluorophenyl]-2-ethylimidazole?
The InChIKey is CAOFQLYZGBIOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2/c1-2-12-15-5-6-16(12)11-4-3-9(8-13)7-10(11)14/h3-7H,2,8H2,1H3.
What are the key properties of 1-[4-(chloromethyl)-2-fluorophenyl]-2-ethylimidazole?
1-[4-(chloromethyl)-2-fluorophenyl]-2-ethylimidazole has a molecular weight of 238.69 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)-2-fluorophenyl]-2-ethylimidazole is sourced from PubChem (CID 61405637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).