tert-butyl 3,3-difluoroazetidine-1-carboxylate

C8H13F2NO2 — CID 58394876

IUPACtert-butyl 3,3-difluoroazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C1
InChIInChI=1S/C8H13F2NO2/c1-7(2,3)13-6(12)11-4-8(9,10)5-11/h4-5H2,1-3H3
InChIKeyGJXFELMSTZXKLU-UHFFFAOYSA-N
MW193.19 g/mol
LogP1.87
Rot. Bonds

About tert-butyl 3,3-difluoroazetidine-1-carboxylate

tert-butyl 3,3-difluoroazetidine-1-carboxylate (PubChem CID 58394876) has the molecular formula C8H13F2NO2 and a molecular weight of 193.19 g/mol. Its IUPAC name is tert-butyl 3,3-difluoroazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-difluoroazetidine-1-carboxylate
PubChem CID58394876
Molecular FormulaC8H13F2NO2
Molecular Weight193.19 g/mol
Exact Mass193.09
IUPAC Nametert-butyl 3,3-difluoroazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C1
InChIInChI=1S/C8H13F2NO2/c1-7(2,3)13-6(12)11-4-8(9,10)5-11/h4-5H2,1-3H3
InChIKeyGJXFELMSTZXKLU-UHFFFAOYSA-N
XLogP1.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.19
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoroazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3,3-difluoroazetidine-1-carboxylate (CID 58394876) is tert-butyl 3,3-difluoroazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-difluoroazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-difluoroazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)C1.
What is the InChIKey of tert-butyl 3,3-difluoroazetidine-1-carboxylate?
The InChIKey is GJXFELMSTZXKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO2/c1-7(2,3)13-6(12)11-4-8(9,10)5-11/h4-5H2,1-3H3.
What are the key properties of tert-butyl 3,3-difluoroazetidine-1-carboxylate?
tert-butyl 3,3-difluoroazetidine-1-carboxylate has a molecular weight of 193.19 g/mol, XLogP of 1.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-difluoroazetidine-1-carboxylate is sourced from PubChem (CID 58394876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).