4-chloro-2-(chloromethyl)-5-(4,4,4-trifluorobutyl)-1H-imidazole

C8H9Cl2F3N2 — CID 118456602

IUPAC4-chloro-2-(chloromethyl)-5-(4,4,4-trifluorobutyl)-1H-imidazole
SMILESFC(F)(F)CCCc1[nH]c(CCl)nc1Cl
InChIInChI=1S/C8H9Cl2F3N2/c9-4-6-14-5(7(10)15-6)2-1-3-8(11,12)13/h1-4H2,(H,14,15)
InChIKeyUZIVXOXDCXEDLG-UHFFFAOYSA-N
MW261.07 g/mol
LogP3.69
Rot. Bonds4

About 4-chloro-2-(chloromethyl)-5-(4,4,4-trifluorobutyl)-1H-imidazole

4-chloro-2-(chloromethyl)-5-(4,4,4-trifluorobutyl)-1H-imidazole (PubChem CID 118456602) has the molecular formula C8H9Cl2F3N2 and a molecular weight of 261.07 g/mol. Its IUPAC name is 4-chloro-2-(chloromethyl)-5-(4,4,4-trifluorobutyl)-1H-imidazole.

Molecular Properties

Compound Name4-chloro-2-(chloromethyl)-5-(4,4,4-trifluorobutyl)-1H-imidazole
PubChem CID118456602
Molecular FormulaC8H9Cl2F3N2
Molecular Weight261.07 g/mol
Exact Mass260.01
IUPAC Name4-chloro-2-(chloromethyl)-5-(4,4,4-trifluorobutyl)-1H-imidazole
SMILESFC(F)(F)CCCc1[nH]c(CCl)nc1Cl
InChIInChI=1S/C8H9Cl2F3N2/c9-4-6-14-5(7(10)15-6)2-1-3-8(11,12)13/h1-4H2,(H,14,15)
InChIKeyUZIVXOXDCXEDLG-UHFFFAOYSA-N
XLogP3.69
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.07
LogP ≤ 53.69
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-chloro-2-(chloromethyl)-5-(4,4,4-trifluorobutyl)-1H-imidazole?
The IUPAC name of 4-chloro-2-(chloromethyl)-5-(4,4,4-trifluorobutyl)-1H-imidazole (CID 118456602) is 4-chloro-2-(chloromethyl)-5-(4,4,4-trifluorobutyl)-1H-imidazole.
What is the SMILES notation for 4-chloro-2-(chloromethyl)-5-(4,4,4-trifluorobutyl)-1H-imidazole?
The canonical SMILES for 4-chloro-2-(chloromethyl)-5-(4,4,4-trifluorobutyl)-1H-imidazole is FC(F)(F)CCCc1[nH]c(CCl)nc1Cl.
What is the InChIKey of 4-chloro-2-(chloromethyl)-5-(4,4,4-trifluorobutyl)-1H-imidazole?
The InChIKey is UZIVXOXDCXEDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl2F3N2/c9-4-6-14-5(7(10)15-6)2-1-3-8(11,12)13/h1-4H2,(H,14,15).
What are the key properties of 4-chloro-2-(chloromethyl)-5-(4,4,4-trifluorobutyl)-1H-imidazole?
4-chloro-2-(chloromethyl)-5-(4,4,4-trifluorobutyl)-1H-imidazole has a molecular weight of 261.07 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(chloromethyl)-5-(4,4,4-trifluorobutyl)-1H-imidazole is sourced from PubChem (CID 118456602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).