2-[2-chloro-4-(2,2,2-trifluoroethoxy)butyl]-1H-imidazole

C9H12ClF3N2O — CID 103210717

IUPAC2-[2-chloro-4-(2,2,2-trifluoroethoxy)butyl]-1H-imidazole
SMILESFC(F)(F)COCCC(Cl)Cc1ncc[nH]1
InChIInChI=1S/C9H12ClF3N2O/c10-7(5-8-14-2-3-15-8)1-4-16-6-9(11,12)13/h2-3,7H,1,4-6H2,(H,14,15)
InChIKeyWKBHHXWPETXHFI-UHFFFAOYSA-N
MW256.65 g/mol
LogP2.53
Rot. Bonds6

About 2-[2-chloro-4-(2,2,2-trifluoroethoxy)butyl]-1H-imidazole

2-[2-chloro-4-(2,2,2-trifluoroethoxy)butyl]-1H-imidazole (PubChem CID 103210717) has the molecular formula C9H12ClF3N2O and a molecular weight of 256.65 g/mol. Its IUPAC name is 2-[2-chloro-4-(2,2,2-trifluoroethoxy)butyl]-1H-imidazole.

Molecular Properties

Compound Name2-[2-chloro-4-(2,2,2-trifluoroethoxy)butyl]-1H-imidazole
PubChem CID103210717
Molecular FormulaC9H12ClF3N2O
Molecular Weight256.65 g/mol
Exact Mass256.06
IUPAC Name2-[2-chloro-4-(2,2,2-trifluoroethoxy)butyl]-1H-imidazole
SMILESFC(F)(F)COCCC(Cl)Cc1ncc[nH]1
InChIInChI=1S/C9H12ClF3N2O/c10-7(5-8-14-2-3-15-8)1-4-16-6-9(11,12)13/h2-3,7H,1,4-6H2,(H,14,15)
InChIKeyWKBHHXWPETXHFI-UHFFFAOYSA-N
XLogP2.53
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.65
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-[2-chloro-4-(2,2,2-trifluoroethoxy)butyl]-1H-imidazole?
The IUPAC name of 2-[2-chloro-4-(2,2,2-trifluoroethoxy)butyl]-1H-imidazole (CID 103210717) is 2-[2-chloro-4-(2,2,2-trifluoroethoxy)butyl]-1H-imidazole.
What is the SMILES notation for 2-[2-chloro-4-(2,2,2-trifluoroethoxy)butyl]-1H-imidazole?
The canonical SMILES for 2-[2-chloro-4-(2,2,2-trifluoroethoxy)butyl]-1H-imidazole is FC(F)(F)COCCC(Cl)Cc1ncc[nH]1.
What is the InChIKey of 2-[2-chloro-4-(2,2,2-trifluoroethoxy)butyl]-1H-imidazole?
The InChIKey is WKBHHXWPETXHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF3N2O/c10-7(5-8-14-2-3-15-8)1-4-16-6-9(11,12)13/h2-3,7H,1,4-6H2,(H,14,15).
What are the key properties of 2-[2-chloro-4-(2,2,2-trifluoroethoxy)butyl]-1H-imidazole?
2-[2-chloro-4-(2,2,2-trifluoroethoxy)butyl]-1H-imidazole has a molecular weight of 256.65 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(2,2,2-trifluoroethoxy)butyl]-1H-imidazole is sourced from PubChem (CID 103210717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).