tert-butyl 3-(2,4,5-trifluorophenoxy)azetidine-1-carboxylate

C14H16F3NO3 — CID 24902669

IUPACtert-butyl 3-(2,4,5-trifluorophenoxy)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2cc(F)c(F)cc2F)C1
InChIInChI=1S/C14H16F3NO3/c1-14(2,3)21-13(19)18-6-8(7-18)20-12-5-10(16)9(15)4-11(12)17/h4-5,8H,6-7H2,1-3H3
InChIKeyGUMSPYCBMLFTDT-UHFFFAOYSA-N
MW303.28 g/mol
LogP3.10
Rot. Bonds2

About tert-butyl 3-(2,4,5-trifluorophenoxy)azetidine-1-carboxylate

tert-butyl 3-(2,4,5-trifluorophenoxy)azetidine-1-carboxylate (PubChem CID 24902669) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is tert-butyl 3-(2,4,5-trifluorophenoxy)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,4,5-trifluorophenoxy)azetidine-1-carboxylate
PubChem CID24902669
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Nametert-butyl 3-(2,4,5-trifluorophenoxy)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2cc(F)c(F)cc2F)C1
InChIInChI=1S/C14H16F3NO3/c1-14(2,3)21-13(19)18-6-8(7-18)20-12-5-10(16)9(15)4-11(12)17/h4-5,8H,6-7H2,1-3H3
InChIKeyGUMSPYCBMLFTDT-UHFFFAOYSA-N
XLogP3.10
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[(6-fluoro-1H-indol-5-yl)oxy]azetidine-1-carboxylate
CID 176913405
tert-butyl 3-(2,3,6-trifluorophenoxy)azetidine-1-carboxylate
CID 24902667
tert-butyl 3-(4-bromo-2,6-difluorophenoxy)azetidine-1-carboxylate;ethane
CID 142405797
3-(3,4-difluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxybenzoic acid
CID 122623246
tert-butyl 3-[[5-fluoro-2-(2-methylpyrazol-3-yl)-4-pyridinyl]oxy]azetidine-1-carboxylate
CID 167187799
tert-butyl 3-(5-chloro-2-iodophenoxy)azetidine-1-carboxylate
CID 175686853
3-fluoro-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxypyridine-2-carboxylic acid
CID 170311145
tert-butyl 3-[[(2R)-2-(3-amino-3-oxopropyl)-7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl]oxy]azetidine-1-carboxylate
CID 156785724
tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-3-pyridinyl]oxy]azetidine-1-carboxylate
CID 164905364
tert-butyl 3-(4-hydroxyphenoxy)azetidine-1-carboxylate
CID 162516277
tert-butyl 3-(5-bromo-2,4-difluoroanilino)azetidine-1-carboxylate
CID 102852789
tert-butyl 3-[[7-fluoro-2-(hydroxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy]azetidine-1-carboxylate
CID 156862333

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,4,5-trifluorophenoxy)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2,4,5-trifluorophenoxy)azetidine-1-carboxylate (CID 24902669) is tert-butyl 3-(2,4,5-trifluorophenoxy)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,4,5-trifluorophenoxy)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2,4,5-trifluorophenoxy)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Oc2cc(F)c(F)cc2F)C1.
What is the InChIKey of tert-butyl 3-(2,4,5-trifluorophenoxy)azetidine-1-carboxylate?
The InChIKey is GUMSPYCBMLFTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-14(2,3)21-13(19)18-6-8(7-18)20-12-5-10(16)9(15)4-11(12)17/h4-5,8H,6-7H2,1-3H3.
What are the key properties of tert-butyl 3-(2,4,5-trifluorophenoxy)azetidine-1-carboxylate?
tert-butyl 3-(2,4,5-trifluorophenoxy)azetidine-1-carboxylate has a molecular weight of 303.28 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,4,5-trifluorophenoxy)azetidine-1-carboxylate is sourced from PubChem (CID 24902669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).