benzyl 3-(trifluoromethoxy)azetidine-1-carboxylate

C12H12F3NO3 — CID 122455888

IUPACbenzyl 3-(trifluoromethoxy)azetidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(OC(F)(F)F)C1
InChIInChI=1S/C12H12F3NO3/c13-12(14,15)19-10-6-16(7-10)11(17)18-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyGUAPUUWCEZIIBK-UHFFFAOYSA-N
MW275.23 g/mol
LogP2.54
Rot. Bonds3

About benzyl 3-(trifluoromethoxy)azetidine-1-carboxylate

benzyl 3-(trifluoromethoxy)azetidine-1-carboxylate (PubChem CID 122455888) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is benzyl 3-(trifluoromethoxy)azetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(trifluoromethoxy)azetidine-1-carboxylate
PubChem CID122455888
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Namebenzyl 3-(trifluoromethoxy)azetidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(OC(F)(F)F)C1
InChIInChI=1S/C12H12F3NO3/c13-12(14,15)19-10-6-16(7-10)11(17)18-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyGUAPUUWCEZIIBK-UHFFFAOYSA-N
XLogP2.54
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-(trifluoromethoxy)azetidine-1-carboxylate?
The IUPAC name of benzyl 3-(trifluoromethoxy)azetidine-1-carboxylate (CID 122455888) is benzyl 3-(trifluoromethoxy)azetidine-1-carboxylate.
What is the SMILES notation for benzyl 3-(trifluoromethoxy)azetidine-1-carboxylate?
The canonical SMILES for benzyl 3-(trifluoromethoxy)azetidine-1-carboxylate is O=C(OCc1ccccc1)N1CC(OC(F)(F)F)C1.
What is the InChIKey of benzyl 3-(trifluoromethoxy)azetidine-1-carboxylate?
The InChIKey is GUAPUUWCEZIIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3/c13-12(14,15)19-10-6-16(7-10)11(17)18-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2.
What are the key properties of benzyl 3-(trifluoromethoxy)azetidine-1-carboxylate?
benzyl 3-(trifluoromethoxy)azetidine-1-carboxylate has a molecular weight of 275.23 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(trifluoromethoxy)azetidine-1-carboxylate is sourced from PubChem (CID 122455888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).