3-(4,5-dimethylimidazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol

C9H13F3N2O — CID 126782098

IUPAC3-(4,5-dimethylimidazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol
SMILESCc1ncn(CC(C)(O)C(F)(F)F)c1C
InChIInChI=1S/C9H13F3N2O/c1-6-7(2)14(5-13-6)4-8(3,15)9(10,11)12/h5,15H,4H2,1-3H3
InChIKeyZSTCFEOGKBJWES-UHFFFAOYSA-N
MW222.21 g/mol
LogP1.81
Rot. Bonds2

About 3-(4,5-dimethylimidazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol

3-(4,5-dimethylimidazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol (PubChem CID 126782098) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 3-(4,5-dimethylimidazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol.

Molecular Properties

Compound Name3-(4,5-dimethylimidazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol
PubChem CID126782098
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name3-(4,5-dimethylimidazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol
SMILESCc1ncn(CC(C)(O)C(F)(F)F)c1C
InChIInChI=1S/C9H13F3N2O/c1-6-7(2)14(5-13-6)4-8(3,15)9(10,11)12/h5,15H,4H2,1-3H3
InChIKeyZSTCFEOGKBJWES-UHFFFAOYSA-N
XLogP1.81
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethylimidazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol?
The IUPAC name of 3-(4,5-dimethylimidazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol (CID 126782098) is 3-(4,5-dimethylimidazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol.
What is the SMILES notation for 3-(4,5-dimethylimidazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol?
The canonical SMILES for 3-(4,5-dimethylimidazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol is Cc1ncn(CC(C)(O)C(F)(F)F)c1C.
What is the InChIKey of 3-(4,5-dimethylimidazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol?
The InChIKey is ZSTCFEOGKBJWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c1-6-7(2)14(5-13-6)4-8(3,15)9(10,11)12/h5,15H,4H2,1-3H3.
What are the key properties of 3-(4,5-dimethylimidazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol?
3-(4,5-dimethylimidazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol has a molecular weight of 222.21 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethylimidazol-1-yl)-1,1,1-trifluoro-2-methylpropan-2-ol is sourced from PubChem (CID 126782098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).