5-tert-butyl-1-methyl-2-(trifluoromethyl)imidazole

C9H13F3N2 — CID 155303739

IUPAC5-tert-butyl-1-methyl-2-(trifluoromethyl)imidazole
SMILESCn1c(C(C)(C)C)cnc1C(F)(F)F
InChIInChI=1S/C9H13F3N2/c1-8(2,3)6-5-13-7(14(6)4)9(10,11)12/h5H,1-4H3
InChIKeyKHGGZZZTULXQGM-UHFFFAOYSA-N
MW206.21 g/mol
LogP2.74
Rot. Bonds

About 5-tert-butyl-1-methyl-2-(trifluoromethyl)imidazole

5-tert-butyl-1-methyl-2-(trifluoromethyl)imidazole (PubChem CID 155303739) has the molecular formula C9H13F3N2 and a molecular weight of 206.21 g/mol. Its IUPAC name is 5-tert-butyl-1-methyl-2-(trifluoromethyl)imidazole.

Molecular Properties

Compound Name5-tert-butyl-1-methyl-2-(trifluoromethyl)imidazole
PubChem CID155303739
Molecular FormulaC9H13F3N2
Molecular Weight206.21 g/mol
Exact Mass206.10
IUPAC Name5-tert-butyl-1-methyl-2-(trifluoromethyl)imidazole
SMILESCn1c(C(C)(C)C)cnc1C(F)(F)F
InChIInChI=1S/C9H13F3N2/c1-8(2,3)6-5-13-7(14(6)4)9(10,11)12/h5H,1-4H3
InChIKeyKHGGZZZTULXQGM-UHFFFAOYSA-N
XLogP2.74
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-methyl-2-(trifluoromethyl)imidazole?
The IUPAC name of 5-tert-butyl-1-methyl-2-(trifluoromethyl)imidazole (CID 155303739) is 5-tert-butyl-1-methyl-2-(trifluoromethyl)imidazole.
What is the SMILES notation for 5-tert-butyl-1-methyl-2-(trifluoromethyl)imidazole?
The canonical SMILES for 5-tert-butyl-1-methyl-2-(trifluoromethyl)imidazole is Cn1c(C(C)(C)C)cnc1C(F)(F)F.
What is the InChIKey of 5-tert-butyl-1-methyl-2-(trifluoromethyl)imidazole?
The InChIKey is KHGGZZZTULXQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2/c1-8(2,3)6-5-13-7(14(6)4)9(10,11)12/h5H,1-4H3.
What are the key properties of 5-tert-butyl-1-methyl-2-(trifluoromethyl)imidazole?
5-tert-butyl-1-methyl-2-(trifluoromethyl)imidazole has a molecular weight of 206.21 g/mol, XLogP of 2.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-methyl-2-(trifluoromethyl)imidazole is sourced from PubChem (CID 155303739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).