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

C12H11Cl2F3N2 — CID 44818483

IUPAC5-(chloromethyl)-1-methyl-2-[4-(trifluoromethyl)phenyl]imidazole;hydrochloride
SMILESCl.Cn1c(CCl)cnc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H10ClF3N2.ClH/c1-18-10(6-13)7-17-11(18)8-2-4-9(5-3-8)12(14,15)16;/h2-5,7H,6H2,1H3;1H
InChIKeyVQDFBDWVSIZWFT-UHFFFAOYSA-N
MW311.13 g/mol
LogP4.27
Rot. Bonds2

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

5-(chloromethyl)-1-methyl-2-[4-(trifluoromethyl)phenyl]imidazole;hydrochloride (PubChem CID 44818483) has the molecular formula C12H11Cl2F3N2 and a molecular weight of 311.13 g/mol. Its IUPAC name is 5-(chloromethyl)-1-methyl-2-[4-(trifluoromethyl)phenyl]imidazole;hydrochloride.

Molecular Properties

Compound Name5-(chloromethyl)-1-methyl-2-[4-(trifluoromethyl)phenyl]imidazole;hydrochloride
PubChem CID44818483
Molecular FormulaC12H11Cl2F3N2
Molecular Weight311.13 g/mol
Exact Mass310.03
IUPAC Name5-(chloromethyl)-1-methyl-2-[4-(trifluoromethyl)phenyl]imidazole;hydrochloride
SMILESCl.Cn1c(CCl)cnc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H10ClF3N2.ClH/c1-18-10(6-13)7-17-11(18)8-2-4-9(5-3-8)12(14,15)16;/h2-5,7H,6H2,1H3;1H
InChIKeyVQDFBDWVSIZWFT-UHFFFAOYSA-N
XLogP4.27
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.13
LogP ≤ 54.27
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-(chloromethyl)-1-methyl-2-[4-(trifluoromethyl)phenyl]imidazole;hydrochloride?
The IUPAC name of 5-(chloromethyl)-1-methyl-2-[4-(trifluoromethyl)phenyl]imidazole;hydrochloride (CID 44818483) is 5-(chloromethyl)-1-methyl-2-[4-(trifluoromethyl)phenyl]imidazole;hydrochloride.
What is the SMILES notation for 5-(chloromethyl)-1-methyl-2-[4-(trifluoromethyl)phenyl]imidazole;hydrochloride?
The canonical SMILES for 5-(chloromethyl)-1-methyl-2-[4-(trifluoromethyl)phenyl]imidazole;hydrochloride is Cl.Cn1c(CCl)cnc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-(chloromethyl)-1-methyl-2-[4-(trifluoromethyl)phenyl]imidazole;hydrochloride?
The InChIKey is VQDFBDWVSIZWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N2.ClH/c1-18-10(6-13)7-17-11(18)8-2-4-9(5-3-8)12(14,15)16;/h2-5,7H,6H2,1H3;1H.
What are the key properties of 5-(chloromethyl)-1-methyl-2-[4-(trifluoromethyl)phenyl]imidazole;hydrochloride?
5-(chloromethyl)-1-methyl-2-[4-(trifluoromethyl)phenyl]imidazole;hydrochloride has a molecular weight of 311.13 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-methyl-2-[4-(trifluoromethyl)phenyl]imidazole;hydrochloride is sourced from PubChem (CID 44818483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).