1-(2-tert-butyl-3-methylimidazol-4-yl)-2,2,2-trifluoroethanone

C10H13F3N2O — CID 10857363

IUPAC1-(2-tert-butyl-3-methylimidazol-4-yl)-2,2,2-trifluoroethanone
SMILESCn1c(C(=O)C(F)(F)F)cnc1C(C)(C)C
InChIInChI=1S/C10H13F3N2O/c1-9(2,3)8-14-5-6(15(8)4)7(16)10(11,12)13/h5H,1-4H3
InChIKeyBZAURAOAZOGCJC-UHFFFAOYSA-N
MW234.22 g/mol
LogP2.46
Rot. Bonds1

About 1-(2-tert-butyl-3-methylimidazol-4-yl)-2,2,2-trifluoroethanone

1-(2-tert-butyl-3-methylimidazol-4-yl)-2,2,2-trifluoroethanone (PubChem CID 10857363) has the molecular formula C10H13F3N2O and a molecular weight of 234.22 g/mol. Its IUPAC name is 1-(2-tert-butyl-3-methylimidazol-4-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(2-tert-butyl-3-methylimidazol-4-yl)-2,2,2-trifluoroethanone
PubChem CID10857363
Molecular FormulaC10H13F3N2O
Molecular Weight234.22 g/mol
Exact Mass234.10
IUPAC Name1-(2-tert-butyl-3-methylimidazol-4-yl)-2,2,2-trifluoroethanone
SMILESCn1c(C(=O)C(F)(F)F)cnc1C(C)(C)C
InChIInChI=1S/C10H13F3N2O/c1-9(2,3)8-14-5-6(15(8)4)7(16)10(11,12)13/h5H,1-4H3
InChIKeyBZAURAOAZOGCJC-UHFFFAOYSA-N
XLogP2.46
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-3-methylimidazol-4-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(2-tert-butyl-3-methylimidazol-4-yl)-2,2,2-trifluoroethanone (CID 10857363) is 1-(2-tert-butyl-3-methylimidazol-4-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(2-tert-butyl-3-methylimidazol-4-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(2-tert-butyl-3-methylimidazol-4-yl)-2,2,2-trifluoroethanone is Cn1c(C(=O)C(F)(F)F)cnc1C(C)(C)C.
What is the InChIKey of 1-(2-tert-butyl-3-methylimidazol-4-yl)-2,2,2-trifluoroethanone?
The InChIKey is BZAURAOAZOGCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O/c1-9(2,3)8-14-5-6(15(8)4)7(16)10(11,12)13/h5H,1-4H3.
What are the key properties of 1-(2-tert-butyl-3-methylimidazol-4-yl)-2,2,2-trifluoroethanone?
1-(2-tert-butyl-3-methylimidazol-4-yl)-2,2,2-trifluoroethanone has a molecular weight of 234.22 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-3-methylimidazol-4-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 10857363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).