[2-(azetidin-3-yl)-1-methylimidazol-4-yl] 2,2,2-trifluoroacetate

C9H10F3N3O2 — CID 142434700

IUPAC[2-(azetidin-3-yl)-1-methylimidazol-4-yl] 2,2,2-trifluoroacetate
SMILESCn1cc(OC(=O)C(F)(F)F)nc1C1CNC1
InChIInChI=1S/C9H10F3N3O2/c1-15-4-6(17-8(16)9(10,11)12)14-7(15)5-2-13-3-5/h4-5,13H,2-3H2,1H3
InChIKeyVFMRPQCGXNMGGG-UHFFFAOYSA-N
MW249.19 g/mol
LogP0.57
Rot. Bonds2

About [2-(azetidin-3-yl)-1-methylimidazol-4-yl] 2,2,2-trifluoroacetate

[2-(azetidin-3-yl)-1-methylimidazol-4-yl] 2,2,2-trifluoroacetate (PubChem CID 142434700) has the molecular formula C9H10F3N3O2 and a molecular weight of 249.19 g/mol. Its IUPAC name is [2-(azetidin-3-yl)-1-methylimidazol-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(azetidin-3-yl)-1-methylimidazol-4-yl] 2,2,2-trifluoroacetate
PubChem CID142434700
Molecular FormulaC9H10F3N3O2
Molecular Weight249.19 g/mol
Exact Mass249.07
IUPAC Name[2-(azetidin-3-yl)-1-methylimidazol-4-yl] 2,2,2-trifluoroacetate
SMILESCn1cc(OC(=O)C(F)(F)F)nc1C1CNC1
InChIInChI=1S/C9H10F3N3O2/c1-15-4-6(17-8(16)9(10,11)12)14-7(15)5-2-13-3-5/h4-5,13H,2-3H2,1H3
InChIKeyVFMRPQCGXNMGGG-UHFFFAOYSA-N
XLogP0.57
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(azetidin-3-yl)-1-methylimidazol-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-(azetidin-3-yl)-1-methylimidazol-4-yl] 2,2,2-trifluoroacetate (CID 142434700) is [2-(azetidin-3-yl)-1-methylimidazol-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(azetidin-3-yl)-1-methylimidazol-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(azetidin-3-yl)-1-methylimidazol-4-yl] 2,2,2-trifluoroacetate is Cn1cc(OC(=O)C(F)(F)F)nc1C1CNC1.
What is the InChIKey of [2-(azetidin-3-yl)-1-methylimidazol-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is VFMRPQCGXNMGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2/c1-15-4-6(17-8(16)9(10,11)12)14-7(15)5-2-13-3-5/h4-5,13H,2-3H2,1H3.
What are the key properties of [2-(azetidin-3-yl)-1-methylimidazol-4-yl] 2,2,2-trifluoroacetate?
[2-(azetidin-3-yl)-1-methylimidazol-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 249.19 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azetidin-3-yl)-1-methylimidazol-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 142434700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).