tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]azetidine-1-carboxylate

C16H19F4NO2S — CID 150216462

IUPACtert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(SCc2ccc(C(F)(F)F)cc2F)C1
InChIInChI=1S/C16H19F4NO2S/c1-15(2,3)23-14(22)21-7-12(8-21)24-9-10-4-5-11(6-13(10)17)16(18,19)20/h4-6,12H,7-9H2,1-3H3
InChIKeyFSORQXHNAHOLHP-UHFFFAOYSA-N
MW365.39 g/mol
LogP4.70
Rot. Bonds3

About tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]azetidine-1-carboxylate

tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]azetidine-1-carboxylate (PubChem CID 150216462) has the molecular formula C16H19F4NO2S and a molecular weight of 365.39 g/mol. Its IUPAC name is tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]azetidine-1-carboxylate
PubChem CID150216462
Molecular FormulaC16H19F4NO2S
Molecular Weight365.39 g/mol
Exact Mass365.11
IUPAC Nametert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(SCc2ccc(C(F)(F)F)cc2F)C1
InChIInChI=1S/C16H19F4NO2S/c1-15(2,3)23-14(22)21-7-12(8-21)24-9-10-4-5-11(6-13(10)17)16(18,19)20/h4-6,12H,7-9H2,1-3H3
InChIKeyFSORQXHNAHOLHP-UHFFFAOYSA-N
XLogP4.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]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

Related Compounds

tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118378621
tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;ethane
CID 166100948
tert-butyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate
CID 162746154
tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylazetidine-1-carboxylate
CID 155142117
tert-butyl 7-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 162745676
tert-butyl 3-[2-[2-acetyl-4-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate
CID 146380757
tert-butyl 3-[(2,4-difluorophenyl)methylamino]azetidine-1-carboxylate
CID 63303234
tert-butyl (3aR,6aS)-2-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130187356
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid
CID 134348857
tert-butyl (3R,4R)-3-(aminomethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 57364947
3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylic acid
CID 131964994
tert-butyl (10aS)-4-methyl-7-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carboxylate
CID 70005026

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]azetidine-1-carboxylate (CID 150216462) is tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(SCc2ccc(C(F)(F)F)cc2F)C1.
What is the InChIKey of tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]azetidine-1-carboxylate?
The InChIKey is FSORQXHNAHOLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F4NO2S/c1-15(2,3)23-14(22)21-7-12(8-21)24-9-10-4-5-11(6-13(10)17)16(18,19)20/h4-6,12H,7-9H2,1-3H3.
What are the key properties of tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]azetidine-1-carboxylate?
tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]azetidine-1-carboxylate has a molecular weight of 365.39 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]azetidine-1-carboxylate is sourced from PubChem (CID 150216462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).