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

C9H13F3N2 — CID 15500426

IUPAC2-tert-butyl-1-methyl-4-(trifluoromethyl)imidazole
SMILESCn1cc(C(F)(F)F)nc1C(C)(C)C
InChIInChI=1S/C9H13F3N2/c1-8(2,3)7-13-6(5-14(7)4)9(10,11)12/h5H,1-4H3
InChIKeyYPQCPWDAKOQGTQ-UHFFFAOYSA-N
MW206.21 g/mol
LogP2.74
Rot. Bonds

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

2-tert-butyl-1-methyl-4-(trifluoromethyl)imidazole (PubChem CID 15500426) has the molecular formula C9H13F3N2 and a molecular weight of 206.21 g/mol. Its IUPAC name is 2-tert-butyl-1-methyl-4-(trifluoromethyl)imidazole.

Molecular Properties

Compound Name2-tert-butyl-1-methyl-4-(trifluoromethyl)imidazole
PubChem CID15500426
Molecular FormulaC9H13F3N2
Molecular Weight206.21 g/mol
Exact Mass206.10
IUPAC Name2-tert-butyl-1-methyl-4-(trifluoromethyl)imidazole
SMILESCn1cc(C(F)(F)F)nc1C(C)(C)C
InChIInChI=1S/C9H13F3N2/c1-8(2,3)7-13-6(5-14(7)4)9(10,11)12/h5H,1-4H3
InChIKeyYPQCPWDAKOQGTQ-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 2-tert-butyl-1-methyl-4-(trifluoromethyl)imidazole?
The IUPAC name of 2-tert-butyl-1-methyl-4-(trifluoromethyl)imidazole (CID 15500426) is 2-tert-butyl-1-methyl-4-(trifluoromethyl)imidazole.
What is the SMILES notation for 2-tert-butyl-1-methyl-4-(trifluoromethyl)imidazole?
The canonical SMILES for 2-tert-butyl-1-methyl-4-(trifluoromethyl)imidazole is Cn1cc(C(F)(F)F)nc1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-1-methyl-4-(trifluoromethyl)imidazole?
The InChIKey is YPQCPWDAKOQGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2/c1-8(2,3)7-13-6(5-14(7)4)9(10,11)12/h5H,1-4H3.
What are the key properties of 2-tert-butyl-1-methyl-4-(trifluoromethyl)imidazole?
2-tert-butyl-1-methyl-4-(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 2-tert-butyl-1-methyl-4-(trifluoromethyl)imidazole is sourced from PubChem (CID 15500426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).