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

C13H12ClF3N2 — CID 121380085

IUPAC4-(chloromethyl)-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazole
SMILESCc1c(CCl)nc(-c2ccc(C(F)(F)F)cc2)n1C
InChIInChI=1S/C13H12ClF3N2/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
InChIKeyRKBRXEQUYQBADC-UHFFFAOYSA-N
MW288.70 g/mol
LogP4.15
Rot. Bonds2

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

4-(chloromethyl)-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazole (PubChem CID 121380085) has the molecular formula C13H12ClF3N2 and a molecular weight of 288.70 g/mol. Its IUPAC name is 4-(chloromethyl)-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazole.

Molecular Properties

Compound Name4-(chloromethyl)-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazole
PubChem CID121380085
Molecular FormulaC13H12ClF3N2
Molecular Weight288.70 g/mol
Exact Mass288.06
IUPAC Name4-(chloromethyl)-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazole
SMILESCc1c(CCl)nc(-c2ccc(C(F)(F)F)cc2)n1C
InChIInChI=1S/C13H12ClF3N2/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
InChIKeyRKBRXEQUYQBADC-UHFFFAOYSA-N
XLogP4.15
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.70
LogP ≤ 54.15
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?
The IUPAC name of 4-(chloromethyl)-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazole (CID 121380085) is 4-(chloromethyl)-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazole.
What is the SMILES notation for 4-(chloromethyl)-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazole?
The canonical SMILES for 4-(chloromethyl)-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazole is Cc1c(CCl)nc(-c2ccc(C(F)(F)F)cc2)n1C.
What is the InChIKey of 4-(chloromethyl)-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazole?
The InChIKey is RKBRXEQUYQBADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N2/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.
What are the key properties of 4-(chloromethyl)-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazole?
4-(chloromethyl)-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazole has a molecular weight of 288.70 g/mol, XLogP of 4.15, 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 is sourced from PubChem (CID 121380085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).