4-(chloromethyl)-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazole;hydrochloride

C13H13Cl2F3N2 — CID 162328853

IUPAC4-(chloromethyl)-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazole;hydrochloride
SMILESCc1c(CCl)nc(-c2ccc(C(F)(F)F)cc2)n1C.Cl
InChIInChI=1S/C13H12ClF3N2.ClH/c1-8-11(7-14)18-12(19(8)2)9-3-5-10(6-4-9)13(15,16)17;/h3-6H,7H2,1-2H3;1H
InChIKeyMDXOGXMBXPSMOR-UHFFFAOYSA-N
MW325.16 g/mol
LogP4.57
Rot. Bonds2

About 4-(chloromethyl)-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazole;hydrochloride

4-(chloromethyl)-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazole;hydrochloride (PubChem CID 162328853) has the molecular formula C13H13Cl2F3N2 and a molecular weight of 325.16 g/mol. Its IUPAC name is 4-(chloromethyl)-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazole;hydrochloride.

Molecular Properties

Compound Name4-(chloromethyl)-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazole;hydrochloride
PubChem CID162328853
Molecular FormulaC13H13Cl2F3N2
Molecular Weight325.16 g/mol
Exact Mass324.04
IUPAC Name4-(chloromethyl)-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazole;hydrochloride
SMILESCc1c(CCl)nc(-c2ccc(C(F)(F)F)cc2)n1C.Cl
InChIInChI=1S/C13H12ClF3N2.ClH/c1-8-11(7-14)18-12(19(8)2)9-3-5-10(6-4-9)13(15,16)17;/h3-6H,7H2,1-2H3;1H
InChIKeyMDXOGXMBXPSMOR-UHFFFAOYSA-N
XLogP4.57
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 54.57
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 4-(chloromethyl)-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazole;hydrochloride?
The IUPAC name of 4-(chloromethyl)-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazole;hydrochloride (CID 162328853) is 4-(chloromethyl)-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazole;hydrochloride.
What is the SMILES notation for 4-(chloromethyl)-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazole;hydrochloride?
The canonical SMILES for 4-(chloromethyl)-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazole;hydrochloride is Cc1c(CCl)nc(-c2ccc(C(F)(F)F)cc2)n1C.Cl.
What is the InChIKey of 4-(chloromethyl)-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazole;hydrochloride?
The InChIKey is MDXOGXMBXPSMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N2.ClH/c1-8-11(7-14)18-12(19(8)2)9-3-5-10(6-4-9)13(15,16)17;/h3-6H,7H2,1-2H3;1H.
What are the key properties of 4-(chloromethyl)-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazole;hydrochloride?
4-(chloromethyl)-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazole;hydrochloride has a molecular weight of 325.16 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazole;hydrochloride is sourced from PubChem (CID 162328853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).