5-(1-chloroethyl)-1,4-dimethyl-2-(trifluoromethyl)imidazole

C8H10ClF3N2 — CID 91299140

IUPAC5-(1-chloroethyl)-1,4-dimethyl-2-(trifluoromethyl)imidazole
SMILESCc1nc(C(F)(F)F)n(C)c1C(C)Cl
InChIInChI=1S/C8H10ClF3N2/c1-4(9)6-5(2)13-7(14(6)3)8(10,11)12/h4H,1-3H3
InChIKeyASEGFJSTXOCHMW-UHFFFAOYSA-N
MW226.63 g/mol
LogP3.05
Rot. Bonds1

About 5-(1-chloroethyl)-1,4-dimethyl-2-(trifluoromethyl)imidazole

5-(1-chloroethyl)-1,4-dimethyl-2-(trifluoromethyl)imidazole (PubChem CID 91299140) has the molecular formula C8H10ClF3N2 and a molecular weight of 226.63 g/mol. Its IUPAC name is 5-(1-chloroethyl)-1,4-dimethyl-2-(trifluoromethyl)imidazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-1,4-dimethyl-2-(trifluoromethyl)imidazole
PubChem CID91299140
Molecular FormulaC8H10ClF3N2
Molecular Weight226.63 g/mol
Exact Mass226.05
IUPAC Name5-(1-chloroethyl)-1,4-dimethyl-2-(trifluoromethyl)imidazole
SMILESCc1nc(C(F)(F)F)n(C)c1C(C)Cl
InChIInChI=1S/C8H10ClF3N2/c1-4(9)6-5(2)13-7(14(6)3)8(10,11)12/h4H,1-3H3
InChIKeyASEGFJSTXOCHMW-UHFFFAOYSA-N
XLogP3.05
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.63
LogP ≤ 53.05
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 5-(1-chloroethyl)-1,4-dimethyl-2-(trifluoromethyl)imidazole?
The IUPAC name of 5-(1-chloroethyl)-1,4-dimethyl-2-(trifluoromethyl)imidazole (CID 91299140) is 5-(1-chloroethyl)-1,4-dimethyl-2-(trifluoromethyl)imidazole.
What is the SMILES notation for 5-(1-chloroethyl)-1,4-dimethyl-2-(trifluoromethyl)imidazole?
The canonical SMILES for 5-(1-chloroethyl)-1,4-dimethyl-2-(trifluoromethyl)imidazole is Cc1nc(C(F)(F)F)n(C)c1C(C)Cl.
What is the InChIKey of 5-(1-chloroethyl)-1,4-dimethyl-2-(trifluoromethyl)imidazole?
The InChIKey is ASEGFJSTXOCHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClF3N2/c1-4(9)6-5(2)13-7(14(6)3)8(10,11)12/h4H,1-3H3.
What are the key properties of 5-(1-chloroethyl)-1,4-dimethyl-2-(trifluoromethyl)imidazole?
5-(1-chloroethyl)-1,4-dimethyl-2-(trifluoromethyl)imidazole has a molecular weight of 226.63 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-1,4-dimethyl-2-(trifluoromethyl)imidazole is sourced from PubChem (CID 91299140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).