4-(chloromethyl)-2-(3-fluoro-4-methylphenyl)-5-methyl-1H-imidazole

C12H12ClFN2 — CID 121389403

IUPAC4-(chloromethyl)-2-(3-fluoro-4-methylphenyl)-5-methyl-1H-imidazole
SMILESCc1ccc(-c2nc(CCl)c(C)[nH]2)cc1F
InChIInChI=1S/C12H12ClFN2/c1-7-3-4-9(5-10(7)14)12-15-8(2)11(6-13)16-12/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyJVRIVPRXFANSOC-UHFFFAOYSA-N
MW238.69 g/mol
LogP3.57
Rot. Bonds2

About 4-(chloromethyl)-2-(3-fluoro-4-methylphenyl)-5-methyl-1H-imidazole

4-(chloromethyl)-2-(3-fluoro-4-methylphenyl)-5-methyl-1H-imidazole (PubChem CID 121389403) has the molecular formula C12H12ClFN2 and a molecular weight of 238.69 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(3-fluoro-4-methylphenyl)-5-methyl-1H-imidazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-(3-fluoro-4-methylphenyl)-5-methyl-1H-imidazole
PubChem CID121389403
Molecular FormulaC12H12ClFN2
Molecular Weight238.69 g/mol
Exact Mass238.07
IUPAC Name4-(chloromethyl)-2-(3-fluoro-4-methylphenyl)-5-methyl-1H-imidazole
SMILESCc1ccc(-c2nc(CCl)c(C)[nH]2)cc1F
InChIInChI=1S/C12H12ClFN2/c1-7-3-4-9(5-10(7)14)12-15-8(2)11(6-13)16-12/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyJVRIVPRXFANSOC-UHFFFAOYSA-N
XLogP3.57
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.69
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-(chloromethyl)-2-(3-fluoro-4-methylphenyl)-5-methyl-1H-imidazole?
The IUPAC name of 4-(chloromethyl)-2-(3-fluoro-4-methylphenyl)-5-methyl-1H-imidazole (CID 121389403) is 4-(chloromethyl)-2-(3-fluoro-4-methylphenyl)-5-methyl-1H-imidazole.
What is the SMILES notation for 4-(chloromethyl)-2-(3-fluoro-4-methylphenyl)-5-methyl-1H-imidazole?
The canonical SMILES for 4-(chloromethyl)-2-(3-fluoro-4-methylphenyl)-5-methyl-1H-imidazole is Cc1ccc(-c2nc(CCl)c(C)[nH]2)cc1F.
What is the InChIKey of 4-(chloromethyl)-2-(3-fluoro-4-methylphenyl)-5-methyl-1H-imidazole?
The InChIKey is JVRIVPRXFANSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2/c1-7-3-4-9(5-10(7)14)12-15-8(2)11(6-13)16-12/h3-5H,6H2,1-2H3,(H,15,16).
What are the key properties of 4-(chloromethyl)-2-(3-fluoro-4-methylphenyl)-5-methyl-1H-imidazole?
4-(chloromethyl)-2-(3-fluoro-4-methylphenyl)-5-methyl-1H-imidazole has a molecular weight of 238.69 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(3-fluoro-4-methylphenyl)-5-methyl-1H-imidazole is sourced from PubChem (CID 121389403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).