tert-butyl 3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]azetidine-1-carboxylate

C17H22F3NO2S — CID 59447287

IUPACtert-butyl 3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]azetidine-1-carboxylate
SMILESCC(Sc1cccc(C(F)(F)F)c1)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H22F3NO2S/c1-11(12-9-21(10-12)15(22)23-16(2,3)4)24-14-7-5-6-13(8-14)17(18,19)20/h5-8,11-12H,9-10H2,1-4H3
InChIKeyRGYRTBUSQOOWQT-UHFFFAOYSA-N
MW361.43 g/mol
LogP5.05
Rot. Bonds3

About tert-butyl 3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]azetidine-1-carboxylate

tert-butyl 3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]azetidine-1-carboxylate (PubChem CID 59447287) has the molecular formula C17H22F3NO2S and a molecular weight of 361.43 g/mol. Its IUPAC name is tert-butyl 3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]azetidine-1-carboxylate
PubChem CID59447287
Molecular FormulaC17H22F3NO2S
Molecular Weight361.43 g/mol
Exact Mass361.13
IUPAC Nametert-butyl 3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]azetidine-1-carboxylate
SMILESCC(Sc1cccc(C(F)(F)F)c1)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H22F3NO2S/c1-11(12-9-21(10-12)15(22)23-16(2,3)4)24-14-7-5-6-13(8-14)17(18,19)20/h5-8,11-12H,9-10H2,1-4H3
InChIKeyRGYRTBUSQOOWQT-UHFFFAOYSA-N
XLogP5.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.43
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]azetidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]azetidine-1-carboxylate (CID 59447287) is tert-butyl 3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]azetidine-1-carboxylate is CC(Sc1cccc(C(F)(F)F)c1)C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]azetidine-1-carboxylate?
The InChIKey is RGYRTBUSQOOWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO2S/c1-11(12-9-21(10-12)15(22)23-16(2,3)4)24-14-7-5-6-13(8-14)17(18,19)20/h5-8,11-12H,9-10H2,1-4H3.
What are the key properties of tert-butyl 3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]azetidine-1-carboxylate?
tert-butyl 3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]azetidine-1-carboxylate has a molecular weight of 361.43 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]azetidine-1-carboxylate is sourced from PubChem (CID 59447287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).