tert-butyl 3-[[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]methoxy]azetidine-1-carboxylate

C16H19F4NO3S — CID 169105365

IUPACtert-butyl 3-[[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]methoxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCc2ccc(SC(F)(F)F)cc2F)C1
InChIInChI=1S/C16H19F4NO3S/c1-15(2,3)24-14(22)21-7-11(8-21)23-9-10-4-5-12(6-13(10)17)25-16(18,19)20/h4-6,11H,7-9H2,1-3H3
InChIKeyDANSMTKVUJCXKN-UHFFFAOYSA-N
MW381.39 g/mol
LogP4.57
Rot. Bonds4

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

tert-butyl 3-[[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]methoxy]azetidine-1-carboxylate (PubChem CID 169105365) has the molecular formula C16H19F4NO3S and a molecular weight of 381.39 g/mol. Its IUPAC name is tert-butyl 3-[[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]methoxy]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]methoxy]azetidine-1-carboxylate
PubChem CID169105365
Molecular FormulaC16H19F4NO3S
Molecular Weight381.39 g/mol
Exact Mass381.10
IUPAC Nametert-butyl 3-[[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]methoxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCc2ccc(SC(F)(F)F)cc2F)C1
InChIInChI=1S/C16H19F4NO3S/c1-15(2,3)24-14(22)21-7-11(8-21)23-9-10-4-5-12(6-13(10)17)25-16(18,19)20/h4-6,11H,7-9H2,1-3H3
InChIKeyDANSMTKVUJCXKN-UHFFFAOYSA-N
XLogP4.57
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]methoxy]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]methoxy]azetidine-1-carboxylate (CID 169105365) is tert-butyl 3-[[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]methoxy]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]methoxy]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]methoxy]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(OCc2ccc(SC(F)(F)F)cc2F)C1.
What is the InChIKey of tert-butyl 3-[[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]methoxy]azetidine-1-carboxylate?
The InChIKey is DANSMTKVUJCXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F4NO3S/c1-15(2,3)24-14(22)21-7-11(8-21)23-9-10-4-5-12(6-13(10)17)25-16(18,19)20/h4-6,11H,7-9H2,1-3H3.
What are the key properties of tert-butyl 3-[[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]methoxy]azetidine-1-carboxylate?
tert-butyl 3-[[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]methoxy]azetidine-1-carboxylate has a molecular weight of 381.39 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]methoxy]azetidine-1-carboxylate is sourced from PubChem (CID 169105365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).