tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carboxylate

C17H22F3NO3 — CID 151071009

IUPACtert-butyl 3-[1-[4-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carboxylate
SMILESCC(OC1CN(C(=O)OC(C)(C)C)C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H22F3NO3/c1-11(12-5-7-13(8-6-12)17(18,19)20)23-14-9-21(10-14)15(22)24-16(2,3)4/h5-8,11,14H,9-10H2,1-4H3
InChIKeyMICZKADRSGOHCA-UHFFFAOYSA-N
MW345.36 g/mol
LogP4.40
Rot. Bonds3

About tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carboxylate

tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carboxylate (PubChem CID 151071009) has the molecular formula C17H22F3NO3 and a molecular weight of 345.36 g/mol. Its IUPAC name is tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[4-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carboxylate
PubChem CID151071009
Molecular FormulaC17H22F3NO3
Molecular Weight345.36 g/mol
Exact Mass345.16
IUPAC Nametert-butyl 3-[1-[4-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carboxylate
SMILESCC(OC1CN(C(=O)OC(C)(C)C)C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H22F3NO3/c1-11(12-5-7-13(8-6-12)17(18,19)20)23-14-9-21(10-14)15(22)24-16(2,3)4/h5-8,11,14H,9-10H2,1-4H3
InChIKeyMICZKADRSGOHCA-UHFFFAOYSA-N
XLogP4.40
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 3-(2,3-difluorophenyl)-3-methoxyazetidine-1-carboxylate
CID 66995363
(r)-3-(1-(3-(Trifluoromethyl)phenyl)ethoxy)azetidine-1-carboxamide
CID 156583390
benzyl N-[2-methoxy-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate
CID 164674996
tert-butyl (4R)-2,2-dimethyl-4-[(1S)-2,2,2-trifluoro-1-phenylmethoxyethyl]-1,3-oxazolidine-3-carboxylate
CID 178342631
tert-butyl (4R)-2,2-dimethyl-4-[(1R)-2,2,2-trifluoro-1-phenylmethoxyethyl]-1,3-oxazolidine-3-carboxylate
CID 178342632
tert-butyl N-methyl-N-[(2R,3R)-2-phenyloxetan-3-yl]carbamate
CID 10682971
Tert-butyl 3-(phenylmethoxymethyl)-2-azaspiro[3.5]nonane-2-carboxylate
CID 9928166
tert-butyl (2S)-2-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 20648570
3-[1-[3-(Trifluoromethyl)phenyl]ethoxy]azetidine-1-carboxamide
CID 9947867
Tert-butyl 3-[(3-fluorophenyl)methoxy]pyrrolidine-1-carboxylate
CID 17896856
1-[3-(N-methyl-N-ethoxycarbonylamino)propoxy]-1-(p-fluorophenyl)-4-phenylbutane
CID 20229856
1-[3-[1-[3-(Trifluoromethyl)phenyl]ethoxy]azetidin-1-yl]ethanone
CID 21345133

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carboxylate (CID 151071009) is tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carboxylate is CC(OC1CN(C(=O)OC(C)(C)C)C1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carboxylate?
The InChIKey is MICZKADRSGOHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO3/c1-11(12-5-7-13(8-6-12)17(18,19)20)23-14-9-21(10-14)15(22)24-16(2,3)4/h5-8,11,14H,9-10H2,1-4H3.
What are the key properties of tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carboxylate?
tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carboxylate has a molecular weight of 345.36 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carboxylate is sourced from PubChem (CID 151071009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).