2-(3-methylbutyl)-5-(trifluoromethyl)-1H-imidazole

C9H13F3N2 — CID 176693965

IUPAC2-(3-methylbutyl)-5-(trifluoromethyl)-1H-imidazole
SMILESCC(C)CCc1ncc(C(F)(F)F)[nH]1
InChIInChI=1S/C9H13F3N2/c1-6(2)3-4-8-13-5-7(14-8)9(10,11)12/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyZZAZKPDVZBPVGS-UHFFFAOYSA-N
MW206.21 g/mol
LogP3.02
Rot. Bonds3

About 2-(3-methylbutyl)-5-(trifluoromethyl)-1H-imidazole

2-(3-methylbutyl)-5-(trifluoromethyl)-1H-imidazole (PubChem CID 176693965) has the molecular formula C9H13F3N2 and a molecular weight of 206.21 g/mol. Its IUPAC name is 2-(3-methylbutyl)-5-(trifluoromethyl)-1H-imidazole.

Molecular Properties

Compound Name2-(3-methylbutyl)-5-(trifluoromethyl)-1H-imidazole
PubChem CID176693965
Molecular FormulaC9H13F3N2
Molecular Weight206.21 g/mol
Exact Mass206.10
IUPAC Name2-(3-methylbutyl)-5-(trifluoromethyl)-1H-imidazole
SMILESCC(C)CCc1ncc(C(F)(F)F)[nH]1
InChIInChI=1S/C9H13F3N2/c1-6(2)3-4-8-13-5-7(14-8)9(10,11)12/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyZZAZKPDVZBPVGS-UHFFFAOYSA-N
XLogP3.02
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-5-(trifluoromethyl)-1H-imidazole?
The IUPAC name of 2-(3-methylbutyl)-5-(trifluoromethyl)-1H-imidazole (CID 176693965) is 2-(3-methylbutyl)-5-(trifluoromethyl)-1H-imidazole.
What is the SMILES notation for 2-(3-methylbutyl)-5-(trifluoromethyl)-1H-imidazole?
The canonical SMILES for 2-(3-methylbutyl)-5-(trifluoromethyl)-1H-imidazole is CC(C)CCc1ncc(C(F)(F)F)[nH]1.
What is the InChIKey of 2-(3-methylbutyl)-5-(trifluoromethyl)-1H-imidazole?
The InChIKey is ZZAZKPDVZBPVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2/c1-6(2)3-4-8-13-5-7(14-8)9(10,11)12/h5-6H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 2-(3-methylbutyl)-5-(trifluoromethyl)-1H-imidazole?
2-(3-methylbutyl)-5-(trifluoromethyl)-1H-imidazole has a molecular weight of 206.21 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-5-(trifluoromethyl)-1H-imidazole is sourced from PubChem (CID 176693965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).