tert-butyl 3-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonylmethyl]azetidine-1-carboxylate

C16H19ClF3NO4S — CID 146380918

IUPACtert-butyl 3-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonylmethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CS(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C16H19ClF3NO4S/c1-15(2,3)25-14(22)21-7-10(8-21)9-26(23,24)13-5-4-11(6-12(13)17)16(18,19)20/h4-6,10H,7-9H2,1-3H3
InChIKeyVBAUBAKPRFMFNK-UHFFFAOYSA-N
MW413.85 g/mol
LogP4.00
Rot. Bonds3

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

tert-butyl 3-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonylmethyl]azetidine-1-carboxylate (PubChem CID 146380918) has the molecular formula C16H19ClF3NO4S and a molecular weight of 413.85 g/mol. Its IUPAC name is tert-butyl 3-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonylmethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonylmethyl]azetidine-1-carboxylate
PubChem CID146380918
Molecular FormulaC16H19ClF3NO4S
Molecular Weight413.85 g/mol
Exact Mass413.07
IUPAC Nametert-butyl 3-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonylmethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CS(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C16H19ClF3NO4S/c1-15(2,3)25-14(22)21-7-10(8-21)9-26(23,24)13-5-4-11(6-12(13)17)16(18,19)20/h4-6,10H,7-9H2,1-3H3
InChIKeyVBAUBAKPRFMFNK-UHFFFAOYSA-N
XLogP4.00
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.85
LogP ≤ 54.00
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-chloro-4-(trifluoromethyl)phenyl]sulfonylmethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonylmethyl]azetidine-1-carboxylate (CID 146380918) is tert-butyl 3-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonylmethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonylmethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonylmethyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CS(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)C1.
What is the InChIKey of tert-butyl 3-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonylmethyl]azetidine-1-carboxylate?
The InChIKey is VBAUBAKPRFMFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF3NO4S/c1-15(2,3)25-14(22)21-7-10(8-21)9-26(23,24)13-5-4-11(6-12(13)17)16(18,19)20/h4-6,10H,7-9H2,1-3H3.
What are the key properties of tert-butyl 3-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonylmethyl]azetidine-1-carboxylate?
tert-butyl 3-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonylmethyl]azetidine-1-carboxylate has a molecular weight of 413.85 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonylmethyl]azetidine-1-carboxylate is sourced from PubChem (CID 146380918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).