tert-butyl 3-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylate

C17H21BrF3NO3 — CID 67297795

IUPACtert-butyl 3-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCOc2ccc(Br)cc2C(F)(F)F)C1
InChIInChI=1S/C17H21BrF3NO3/c1-16(2,3)25-15(23)22-9-11(10-22)6-7-24-14-5-4-12(18)8-13(14)17(19,20)21/h4-5,8,11H,6-7,9-10H2,1-3H3
InChIKeyQMXRASCXQZCZBG-UHFFFAOYSA-N
MW424.26 g/mol
LogP5.10
Rot. Bonds4

About tert-butyl 3-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylate

tert-butyl 3-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylate (PubChem CID 67297795) has the molecular formula C17H21BrF3NO3 and a molecular weight of 424.26 g/mol. Its IUPAC name is tert-butyl 3-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylate
PubChem CID67297795
Molecular FormulaC17H21BrF3NO3
Molecular Weight424.26 g/mol
Exact Mass423.07
IUPAC Nametert-butyl 3-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCOc2ccc(Br)cc2C(F)(F)F)C1
InChIInChI=1S/C17H21BrF3NO3/c1-16(2,3)25-15(23)22-9-11(10-22)6-7-24-14-5-4-12(18)8-13(14)17(19,20)21/h4-5,8,11H,6-7,9-10H2,1-3H3
InChIKeyQMXRASCXQZCZBG-UHFFFAOYSA-N
XLogP5.10
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.26
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylate (CID 67297795) is tert-butyl 3-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CCOc2ccc(Br)cc2C(F)(F)F)C1.
What is the InChIKey of tert-butyl 3-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylate?
The InChIKey is QMXRASCXQZCZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrF3NO3/c1-16(2,3)25-15(23)22-9-11(10-22)6-7-24-14-5-4-12(18)8-13(14)17(19,20)21/h4-5,8,11H,6-7,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylate?
tert-butyl 3-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylate has a molecular weight of 424.26 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylate is sourced from PubChem (CID 67297795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).