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

C9H13F3N2 — CID 153470601

IUPAC4-tert-butyl-2-methyl-5-(trifluoromethyl)-1H-imidazole
SMILESCc1nc(C(C)(C)C)c(C(F)(F)F)[nH]1
InChIInChI=1S/C9H13F3N2/c1-5-13-6(8(2,3)4)7(14-5)9(10,11)12/h1-4H3,(H,13,14)
InChIKeyWKKYWGFNTMFGKC-UHFFFAOYSA-N
MW206.21 g/mol
LogP3.03
Rot. Bonds

About 4-tert-butyl-2-methyl-5-(trifluoromethyl)-1H-imidazole

4-tert-butyl-2-methyl-5-(trifluoromethyl)-1H-imidazole (PubChem CID 153470601) has the molecular formula C9H13F3N2 and a molecular weight of 206.21 g/mol. Its IUPAC name is 4-tert-butyl-2-methyl-5-(trifluoromethyl)-1H-imidazole.

Molecular Properties

Compound Name4-tert-butyl-2-methyl-5-(trifluoromethyl)-1H-imidazole
PubChem CID153470601
Molecular FormulaC9H13F3N2
Molecular Weight206.21 g/mol
Exact Mass206.10
IUPAC Name4-tert-butyl-2-methyl-5-(trifluoromethyl)-1H-imidazole
SMILESCc1nc(C(C)(C)C)c(C(F)(F)F)[nH]1
InChIInChI=1S/C9H13F3N2/c1-5-13-6(8(2,3)4)7(14-5)9(10,11)12/h1-4H3,(H,13,14)
InChIKeyWKKYWGFNTMFGKC-UHFFFAOYSA-N
XLogP3.03
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-methyl-5-(trifluoromethyl)-1H-imidazole?
The IUPAC name of 4-tert-butyl-2-methyl-5-(trifluoromethyl)-1H-imidazole (CID 153470601) is 4-tert-butyl-2-methyl-5-(trifluoromethyl)-1H-imidazole.
What is the SMILES notation for 4-tert-butyl-2-methyl-5-(trifluoromethyl)-1H-imidazole?
The canonical SMILES for 4-tert-butyl-2-methyl-5-(trifluoromethyl)-1H-imidazole is Cc1nc(C(C)(C)C)c(C(F)(F)F)[nH]1.
What is the InChIKey of 4-tert-butyl-2-methyl-5-(trifluoromethyl)-1H-imidazole?
The InChIKey is WKKYWGFNTMFGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2/c1-5-13-6(8(2,3)4)7(14-5)9(10,11)12/h1-4H3,(H,13,14).
What are the key properties of 4-tert-butyl-2-methyl-5-(trifluoromethyl)-1H-imidazole?
4-tert-butyl-2-methyl-5-(trifluoromethyl)-1H-imidazole has a molecular weight of 206.21 g/mol, XLogP of 3.03, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-methyl-5-(trifluoromethyl)-1H-imidazole is sourced from PubChem (CID 153470601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).