2,2,2-trifluoro-1-[3-methoxy-3-[(1-methylimidazol-2-yl)methyl]azetidin-1-yl]ethanone

C11H14F3N3O2 — CID 158604111

IUPAC2,2,2-trifluoro-1-[3-methoxy-3-[(1-methylimidazol-2-yl)methyl]azetidin-1-yl]ethanone
SMILESCOC1(Cc2nccn2C)CN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C11H14F3N3O2/c1-16-4-3-15-8(16)5-10(19-2)6-17(7-10)9(18)11(12,13)14/h3-4H,5-7H2,1-2H3
InChIKeyDQXGEPPJBXIXNA-UHFFFAOYSA-N
MW277.25 g/mol
LogP0.75
Rot. Bonds3

About 2,2,2-trifluoro-1-[3-methoxy-3-[(1-methylimidazol-2-yl)methyl]azetidin-1-yl]ethanone

2,2,2-trifluoro-1-[3-methoxy-3-[(1-methylimidazol-2-yl)methyl]azetidin-1-yl]ethanone (PubChem CID 158604111) has the molecular formula C11H14F3N3O2 and a molecular weight of 277.25 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-methoxy-3-[(1-methylimidazol-2-yl)methyl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-methoxy-3-[(1-methylimidazol-2-yl)methyl]azetidin-1-yl]ethanone
PubChem CID158604111
Molecular FormulaC11H14F3N3O2
Molecular Weight277.25 g/mol
Exact Mass277.10
IUPAC Name2,2,2-trifluoro-1-[3-methoxy-3-[(1-methylimidazol-2-yl)methyl]azetidin-1-yl]ethanone
SMILESCOC1(Cc2nccn2C)CN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C11H14F3N3O2/c1-16-4-3-15-8(16)5-10(19-2)6-17(7-10)9(18)11(12,13)14/h3-4H,5-7H2,1-2H3
InChIKeyDQXGEPPJBXIXNA-UHFFFAOYSA-N
XLogP0.75
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-methoxy-3-[(1-methylimidazol-2-yl)methyl]azetidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[3-methoxy-3-[(1-methylimidazol-2-yl)methyl]azetidin-1-yl]ethanone (CID 158604111) is 2,2,2-trifluoro-1-[3-methoxy-3-[(1-methylimidazol-2-yl)methyl]azetidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-methoxy-3-[(1-methylimidazol-2-yl)methyl]azetidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[3-methoxy-3-[(1-methylimidazol-2-yl)methyl]azetidin-1-yl]ethanone is COC1(Cc2nccn2C)CN(C(=O)C(F)(F)F)C1.
What is the InChIKey of 2,2,2-trifluoro-1-[3-methoxy-3-[(1-methylimidazol-2-yl)methyl]azetidin-1-yl]ethanone?
The InChIKey is DQXGEPPJBXIXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2/c1-16-4-3-15-8(16)5-10(19-2)6-17(7-10)9(18)11(12,13)14/h3-4H,5-7H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-1-[3-methoxy-3-[(1-methylimidazol-2-yl)methyl]azetidin-1-yl]ethanone?
2,2,2-trifluoro-1-[3-methoxy-3-[(1-methylimidazol-2-yl)methyl]azetidin-1-yl]ethanone has a molecular weight of 277.25 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[3-methoxy-3-[(1-methylimidazol-2-yl)methyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 158604111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).