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

C8H13F3N2 — CID 66669555

IUPAC1-butyl-3-(trifluoromethyl)-2H-imidazole
SMILESCCCCN1C=CN(C(F)(F)F)C1
InChIInChI=1S/C8H13F3N2/c1-2-3-4-12-5-6-13(7-12)8(9,10)11/h5-6H,2-4,7H2,1H3
InChIKeyLGBXFRYCIRRVGD-UHFFFAOYSA-N
MW194.20 g/mol
LogP2.35
Rot. Bonds3

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

1-butyl-3-(trifluoromethyl)-2H-imidazole (PubChem CID 66669555) has the molecular formula C8H13F3N2 and a molecular weight of 194.20 g/mol. Its IUPAC name is 1-butyl-3-(trifluoromethyl)-2H-imidazole.

Molecular Properties

Compound Name1-butyl-3-(trifluoromethyl)-2H-imidazole
PubChem CID66669555
Molecular FormulaC8H13F3N2
Molecular Weight194.20 g/mol
Exact Mass194.10
IUPAC Name1-butyl-3-(trifluoromethyl)-2H-imidazole
SMILESCCCCN1C=CN(C(F)(F)F)C1
InChIInChI=1S/C8H13F3N2/c1-2-3-4-12-5-6-13(7-12)8(9,10)11/h5-6H,2-4,7H2,1H3
InChIKeyLGBXFRYCIRRVGD-UHFFFAOYSA-N
XLogP2.35
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.20
LogP ≤ 52.35
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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Related Compounds

1-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2H-imidazole
CID 59008519
1-Butyl-3-methyl-2,3-dihydro-1H-imidazole
CID 10265934
3-Butyl-1-trifluoromethylimidazole-2-thione
CID 129793021
1,3-dibutyl-2H-imidazole
CID 21458258
CID 60029679
CID 60029679
1-Vinyl-3-butylimidazole
CID 67656095
1-Vinyl-3-propyl imidazole
CID 123609156
1-methyl-3-(2,2,2-trifluoroethyl)-2H-imidazole
CID 21869090
2,2-Difluoro-1,3-dimethylimidazole
CID 54543701
1-ethyl-3-(2,2,3,3,4,4,5,5-octafluoropentyl)-2H-imidazole
CID 59008520
1-ethyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2H-imidazole
CID 59008523
1-methyl-3-(2,2,3,3,4,4,5,5-octafluoropentyl)-2H-imidazole
CID 59008524

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(trifluoromethyl)-2H-imidazole?
The IUPAC name of 1-butyl-3-(trifluoromethyl)-2H-imidazole (CID 66669555) is 1-butyl-3-(trifluoromethyl)-2H-imidazole.
What is the SMILES notation for 1-butyl-3-(trifluoromethyl)-2H-imidazole?
The canonical SMILES for 1-butyl-3-(trifluoromethyl)-2H-imidazole is CCCCN1C=CN(C(F)(F)F)C1.
What is the InChIKey of 1-butyl-3-(trifluoromethyl)-2H-imidazole?
The InChIKey is LGBXFRYCIRRVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2/c1-2-3-4-12-5-6-13(7-12)8(9,10)11/h5-6H,2-4,7H2,1H3.
What are the key properties of 1-butyl-3-(trifluoromethyl)-2H-imidazole?
1-butyl-3-(trifluoromethyl)-2H-imidazole has a molecular weight of 194.20 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(trifluoromethyl)-2H-imidazole is sourced from PubChem (CID 66669555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).