2-(azetidin-3-yl)-1-methylimidazole;2,2,2-trifluoroacetic acid

C9H12F3N3O2 — CID 146314215

IUPAC2-(azetidin-3-yl)-1-methylimidazole;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1C1CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H11N3.C2HF3O2/c1-10-3-2-9-7(10)6-4-8-5-6;3-2(4,5)1(6)7/h2-3,6,8H,4-5H2,1H3;(H,6,7)
InChIKeyVCNJYTMFKWBXFQ-UHFFFAOYSA-N
MW251.21 g/mol
LogP0.74
Rot. Bonds1

About 2-(azetidin-3-yl)-1-methylimidazole;2,2,2-trifluoroacetic acid

2-(azetidin-3-yl)-1-methylimidazole;2,2,2-trifluoroacetic acid (PubChem CID 146314215) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is 2-(azetidin-3-yl)-1-methylimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(azetidin-3-yl)-1-methylimidazole;2,2,2-trifluoroacetic acid
PubChem CID146314215
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Name2-(azetidin-3-yl)-1-methylimidazole;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1C1CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H11N3.C2HF3O2/c1-10-3-2-9-7(10)6-4-8-5-6;3-2(4,5)1(6)7/h2-3,6,8H,4-5H2,1H3;(H,6,7)
InChIKeyVCNJYTMFKWBXFQ-UHFFFAOYSA-N
XLogP0.74
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-yl)-1-methylimidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(azetidin-3-yl)-1-methylimidazole;2,2,2-trifluoroacetic acid (CID 146314215) is 2-(azetidin-3-yl)-1-methylimidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(azetidin-3-yl)-1-methylimidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(azetidin-3-yl)-1-methylimidazole;2,2,2-trifluoroacetic acid is Cn1ccnc1C1CNC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(azetidin-3-yl)-1-methylimidazole;2,2,2-trifluoroacetic acid?
The InChIKey is VCNJYTMFKWBXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3.C2HF3O2/c1-10-3-2-9-7(10)6-4-8-5-6;3-2(4,5)1(6)7/h2-3,6,8H,4-5H2,1H3;(H,6,7).
What are the key properties of 2-(azetidin-3-yl)-1-methylimidazole;2,2,2-trifluoroacetic acid?
2-(azetidin-3-yl)-1-methylimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 251.21 g/mol, XLogP of 0.74, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-yl)-1-methylimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146314215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).