4-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole

C9H12ClF3N2O — CID 106720831

IUPAC4-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole
SMILESFC(F)(F)COCCCn1cnc(CCl)c1
InChIInChI=1S/C9H12ClF3N2O/c10-4-8-5-15(7-14-8)2-1-3-16-6-9(11,12)13/h5,7H,1-4,6H2
InChIKeyCGGPXUUJXIOJNV-UHFFFAOYSA-N
MW256.65 g/mol
LogP2.59
Rot. Bonds6

About 4-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole

4-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole (PubChem CID 106720831) has the molecular formula C9H12ClF3N2O and a molecular weight of 256.65 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole
PubChem CID106720831
Molecular FormulaC9H12ClF3N2O
Molecular Weight256.65 g/mol
Exact Mass256.06
IUPAC Name4-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole
SMILESFC(F)(F)COCCCn1cnc(CCl)c1
InChIInChI=1S/C9H12ClF3N2O/c10-4-8-5-15(7-14-8)2-1-3-16-6-9(11,12)13/h5,7H,1-4,6H2
InChIKeyCGGPXUUJXIOJNV-UHFFFAOYSA-N
XLogP2.59
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.65
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole?
The IUPAC name of 4-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole (CID 106720831) is 4-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole.
What is the SMILES notation for 4-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole?
The canonical SMILES for 4-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole is FC(F)(F)COCCCn1cnc(CCl)c1.
What is the InChIKey of 4-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole?
The InChIKey is CGGPXUUJXIOJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF3N2O/c10-4-8-5-15(7-14-8)2-1-3-16-6-9(11,12)13/h5,7H,1-4,6H2.
What are the key properties of 4-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole?
4-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole has a molecular weight of 256.65 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole is sourced from PubChem (CID 106720831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).