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

C16H19F4NO3 — CID 122357437

IUPACtert-butyl 3-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCc2ccc(F)cc2C(F)(F)F)C1
InChIInChI=1S/C16H19F4NO3/c1-15(2,3)24-14(22)21-7-12(8-21)23-9-10-4-5-11(17)6-13(10)16(18,19)20/h4-6,12H,7-9H2,1-3H3
InChIKeyYCTGVHOZVLVDAU-UHFFFAOYSA-N
MW349.32 g/mol
LogP3.98
Rot. Bonds3

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

tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate (PubChem CID 122357437) has the molecular formula C16H19F4NO3 and a molecular weight of 349.32 g/mol. Its IUPAC name is tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate
PubChem CID122357437
Molecular FormulaC16H19F4NO3
Molecular Weight349.32 g/mol
Exact Mass349.13
IUPAC Nametert-butyl 3-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCc2ccc(F)cc2C(F)(F)F)C1
InChIInChI=1S/C16H19F4NO3/c1-15(2,3)24-14(22)21-7-12(8-21)23-9-10-4-5-11(17)6-13(10)16(18,19)20/h4-6,12H,7-9H2,1-3H3
InChIKeyYCTGVHOZVLVDAU-UHFFFAOYSA-N
XLogP3.98
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate (CID 122357437) is tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(OCc2ccc(F)cc2C(F)(F)F)C1.
What is the InChIKey of tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate?
The InChIKey is YCTGVHOZVLVDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F4NO3/c1-15(2,3)24-14(22)21-7-12(8-21)23-9-10-4-5-11(17)6-13(10)16(18,19)20/h4-6,12H,7-9H2,1-3H3.
What are the key properties of tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate?
tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate has a molecular weight of 349.32 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylate is sourced from PubChem (CID 122357437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).