2,2,2-trifluoroethyl 3-methoxy-3-(1-methylimidazol-2-yl)azetidine-1-carboxylate

C11H14F3N3O3 — CID 136575340

IUPAC2,2,2-trifluoroethyl 3-methoxy-3-(1-methylimidazol-2-yl)azetidine-1-carboxylate
SMILESCOC1(c2nccn2C)CN(C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C11H14F3N3O3/c1-16-4-3-15-8(16)10(19-2)5-17(6-10)9(18)20-7-11(12,13)14/h3-4H,5-7H2,1-2H3
InChIKeyPBFOVAYFGBWNLS-UHFFFAOYSA-N
MW293.25 g/mol
LogP1.28
Rot. Bonds3

About 2,2,2-trifluoroethyl 3-methoxy-3-(1-methylimidazol-2-yl)azetidine-1-carboxylate

2,2,2-trifluoroethyl 3-methoxy-3-(1-methylimidazol-2-yl)azetidine-1-carboxylate (PubChem CID 136575340) has the molecular formula C11H14F3N3O3 and a molecular weight of 293.25 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-methoxy-3-(1-methylimidazol-2-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-methoxy-3-(1-methylimidazol-2-yl)azetidine-1-carboxylate
PubChem CID136575340
Molecular FormulaC11H14F3N3O3
Molecular Weight293.25 g/mol
Exact Mass293.10
IUPAC Name2,2,2-trifluoroethyl 3-methoxy-3-(1-methylimidazol-2-yl)azetidine-1-carboxylate
SMILESCOC1(c2nccn2C)CN(C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C11H14F3N3O3/c1-16-4-3-15-8(16)10(19-2)5-17(6-10)9(18)20-7-11(12,13)14/h3-4H,5-7H2,1-2H3
InChIKeyPBFOVAYFGBWNLS-UHFFFAOYSA-N
XLogP1.28
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-methoxy-3-(1-methylimidazol-2-yl)azetidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 3-methoxy-3-(1-methylimidazol-2-yl)azetidine-1-carboxylate (CID 136575340) is 2,2,2-trifluoroethyl 3-methoxy-3-(1-methylimidazol-2-yl)azetidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-methoxy-3-(1-methylimidazol-2-yl)azetidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-methoxy-3-(1-methylimidazol-2-yl)azetidine-1-carboxylate is COC1(c2nccn2C)CN(C(=O)OCC(F)(F)F)C1.
What is the InChIKey of 2,2,2-trifluoroethyl 3-methoxy-3-(1-methylimidazol-2-yl)azetidine-1-carboxylate?
The InChIKey is PBFOVAYFGBWNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3/c1-16-4-3-15-8(16)10(19-2)5-17(6-10)9(18)20-7-11(12,13)14/h3-4H,5-7H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl 3-methoxy-3-(1-methylimidazol-2-yl)azetidine-1-carboxylate?
2,2,2-trifluoroethyl 3-methoxy-3-(1-methylimidazol-2-yl)azetidine-1-carboxylate has a molecular weight of 293.25 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-methoxy-3-(1-methylimidazol-2-yl)azetidine-1-carboxylate is sourced from PubChem (CID 136575340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).