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

C10H12F3N3O3 — CID 138009323

IUPAC2,2,2-trifluoroethyl 3-hydroxy-3-(1-methylimidazol-2-yl)azetidine-1-carboxylate
SMILESCn1ccnc1C1(O)CN(C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C10H12F3N3O3/c1-15-3-2-14-7(15)9(18)4-16(5-9)8(17)19-6-10(11,12)13/h2-3,18H,4-6H2,1H3
InChIKeyYACWYMPQUUMUKH-UHFFFAOYSA-N
MW279.22 g/mol
LogP0.62
Rot. Bonds2

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

2,2,2-trifluoroethyl 3-hydroxy-3-(1-methylimidazol-2-yl)azetidine-1-carboxylate (PubChem CID 138009323) has the molecular formula C10H12F3N3O3 and a molecular weight of 279.22 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-hydroxy-3-(1-methylimidazol-2-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-hydroxy-3-(1-methylimidazol-2-yl)azetidine-1-carboxylate
PubChem CID138009323
Molecular FormulaC10H12F3N3O3
Molecular Weight279.22 g/mol
Exact Mass279.08
IUPAC Name2,2,2-trifluoroethyl 3-hydroxy-3-(1-methylimidazol-2-yl)azetidine-1-carboxylate
SMILESCn1ccnc1C1(O)CN(C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C10H12F3N3O3/c1-15-3-2-14-7(15)9(18)4-16(5-9)8(17)19-6-10(11,12)13/h2-3,18H,4-6H2,1H3
InChIKeyYACWYMPQUUMUKH-UHFFFAOYSA-N
XLogP0.62
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,2,2-Trifluoroethyl 3-methoxy-3-(1-methylimidazol-2-yl)azetidine-1-carboxylate
CID 136575340
Tert-butyl 3-(dimethylamino)-3-[2-[[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethoxy]carbonylamino]ethyl]azetidine-1-carboxylate
CID 66660479
3-(Dimethylamino)-3-[2-[[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethoxy]carbonylamino]ethyl]azetidine-1-carboxylic acid
CID 66661095
[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] N-[2-[3-(dimethylamino)azetidin-3-yl]ethyl]carbamate;hydrochloride
CID 86661340
[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] N-[2-[3-(dimethylamino)azetidin-3-yl]ethyl]carbamate
CID 86661341
2-[1-(2,2,2-Trifluoroethyl)imidazol-2-yl]propan-2-ol
CID 91807504
Tert-butyl 3-fluoro-3-[(1-methylimidazol-2-yl)methyl]azetidine-1-carboxylate
CID 157622111
2,2,2-Trifluoro-1-[3-methoxy-3-[(1-methylimidazol-2-yl)methyl]azetidin-1-yl]ethanone
CID 158604111
2-(1-Methoxypropyl)-1-methylimidazole;2,2,2-trifluoroacetic acid
CID 173580450
2-(1-Methoxyethyl)-1-methylimidazole;2,2,2-trifluoroacetic acid
CID 173580491
2-(1-Ethoxyethyl)-1-methylimidazole;2,2,2-trifluoroacetic acid
CID 173580509
1-(1-Methylimidazol-2-yl)ethanol;2,2,2-trifluoroacetic acid
CID 174589919

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-hydroxy-3-(1-methylimidazol-2-yl)azetidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 3-hydroxy-3-(1-methylimidazol-2-yl)azetidine-1-carboxylate (CID 138009323) is 2,2,2-trifluoroethyl 3-hydroxy-3-(1-methylimidazol-2-yl)azetidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-hydroxy-3-(1-methylimidazol-2-yl)azetidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-hydroxy-3-(1-methylimidazol-2-yl)azetidine-1-carboxylate is Cn1ccnc1C1(O)CN(C(=O)OCC(F)(F)F)C1.
What is the InChIKey of 2,2,2-trifluoroethyl 3-hydroxy-3-(1-methylimidazol-2-yl)azetidine-1-carboxylate?
The InChIKey is YACWYMPQUUMUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3/c1-15-3-2-14-7(15)9(18)4-16(5-9)8(17)19-6-10(11,12)13/h2-3,18H,4-6H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 3-hydroxy-3-(1-methylimidazol-2-yl)azetidine-1-carboxylate?
2,2,2-trifluoroethyl 3-hydroxy-3-(1-methylimidazol-2-yl)azetidine-1-carboxylate has a molecular weight of 279.22 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-hydroxy-3-(1-methylimidazol-2-yl)azetidine-1-carboxylate is sourced from PubChem (CID 138009323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).