1-propyl-3-(trifluoromethyl)-2H-imidazole

C7H11F3N2 — CID 66669556

IUPAC1-propyl-3-(trifluoromethyl)-2H-imidazole
SMILESCCCN1C=CN(C(F)(F)F)C1
InChIInChI=1S/C7H11F3N2/c1-2-3-11-4-5-12(6-11)7(8,9)10/h4-5H,2-3,6H2,1H3
InChIKeyXKXGJFZKUHCIRG-UHFFFAOYSA-N
MW180.17 g/mol
LogP1.96
Rot. Bonds2

About 1-propyl-3-(trifluoromethyl)-2H-imidazole

1-propyl-3-(trifluoromethyl)-2H-imidazole (PubChem CID 66669556) has the molecular formula C7H11F3N2 and a molecular weight of 180.17 g/mol. Its IUPAC name is 1-propyl-3-(trifluoromethyl)-2H-imidazole.

Molecular Properties

Compound Name1-propyl-3-(trifluoromethyl)-2H-imidazole
PubChem CID66669556
Molecular FormulaC7H11F3N2
Molecular Weight180.17 g/mol
Exact Mass180.09
IUPAC Name1-propyl-3-(trifluoromethyl)-2H-imidazole
SMILESCCCN1C=CN(C(F)(F)F)C1
InChIInChI=1S/C7H11F3N2/c1-2-3-11-4-5-12(6-11)7(8,9)10/h4-5H,2-3,6H2,1H3
InChIKeyXKXGJFZKUHCIRG-UHFFFAOYSA-N
XLogP1.96
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-propyl-3-(trifluoromethyl)-2H-imidazole?
The IUPAC name of 1-propyl-3-(trifluoromethyl)-2H-imidazole (CID 66669556) is 1-propyl-3-(trifluoromethyl)-2H-imidazole.
What is the SMILES notation for 1-propyl-3-(trifluoromethyl)-2H-imidazole?
The canonical SMILES for 1-propyl-3-(trifluoromethyl)-2H-imidazole is CCCN1C=CN(C(F)(F)F)C1.
What is the InChIKey of 1-propyl-3-(trifluoromethyl)-2H-imidazole?
The InChIKey is XKXGJFZKUHCIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2/c1-2-3-11-4-5-12(6-11)7(8,9)10/h4-5H,2-3,6H2,1H3.
What are the key properties of 1-propyl-3-(trifluoromethyl)-2H-imidazole?
1-propyl-3-(trifluoromethyl)-2H-imidazole has a molecular weight of 180.17 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-3-(trifluoromethyl)-2H-imidazole is sourced from PubChem (CID 66669556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).