tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-3-pyridinyl]oxy]azetidine-1-carboxylate

C14H16BrF3N2O3 — CID 164905364

IUPACtert-butyl 3-[[6-bromo-4-(trifluoromethyl)-3-pyridinyl]oxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2cnc(Br)cc2C(F)(F)F)C1
InChIInChI=1S/C14H16BrF3N2O3/c1-13(2,3)23-12(21)20-6-8(7-20)22-10-5-19-11(15)4-9(10)14(16,17)18/h4-5,8H,6-7H2,1-3H3
InChIKeyADRRKCOXJVNANH-UHFFFAOYSA-N
MW397.19 g/mol
LogP3.86
Rot. Bonds2

About tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-3-pyridinyl]oxy]azetidine-1-carboxylate

tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-3-pyridinyl]oxy]azetidine-1-carboxylate (PubChem CID 164905364) has the molecular formula C14H16BrF3N2O3 and a molecular weight of 397.19 g/mol. Its IUPAC name is tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-3-pyridinyl]oxy]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[6-bromo-4-(trifluoromethyl)-3-pyridinyl]oxy]azetidine-1-carboxylate
PubChem CID164905364
Molecular FormulaC14H16BrF3N2O3
Molecular Weight397.19 g/mol
Exact Mass396.03
IUPAC Nametert-butyl 3-[[6-bromo-4-(trifluoromethyl)-3-pyridinyl]oxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2cnc(Br)cc2C(F)(F)F)C1
InChIInChI=1S/C14H16BrF3N2O3/c1-13(2,3)23-12(21)20-6-8(7-20)22-10-5-19-11(15)4-9(10)14(16,17)18/h4-5,8H,6-7H2,1-3H3
InChIKeyADRRKCOXJVNANH-UHFFFAOYSA-N
XLogP3.86
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.19
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-3-pyridinyl]oxy]azetidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-(2,4,5-trifluorophenoxy)azetidine-1-carboxylate
CID 24902669
tert-butyl 3-[(5-bromo-3-methyl-2-pyridinyl)oxy]azetidine-1-carboxylate
CID 138985889
tert-butyl 3-(4-bromo-2,6-difluorophenoxy)azetidine-1-carboxylate;ethane
CID 142405797
tert-butyl 3-(4-bromopyrimidin-2-yl)oxyazetidine-1-carboxylate
CID 146082239
3-fluoro-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxypyridine-2-carboxylic acid
CID 170311145
tert-butyl 3-[[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]methyl]azetidine-1-carboxylate
CID 178111804
3-(3,4-difluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxybenzoic acid
CID 122623246
tert-butyl 3-(1,2-benzothiazol-4-yloxy)azetidine-1-carboxylate
CID 134430205
tert-butyl 3-[[5-fluoro-2-(2-methylpyrazol-3-yl)-4-pyridinyl]oxy]azetidine-1-carboxylate
CID 167187799
tert-butyl 3-[[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]methylidene]azetidine-1-carboxylate
CID 178111885
tert-butyl 3-(5-chloro-2-iodophenoxy)azetidine-1-carboxylate
CID 175686853
tert-butyl 3-[(6-fluoro-1H-indol-5-yl)oxy]azetidine-1-carboxylate
CID 176913405

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-3-pyridinyl]oxy]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-3-pyridinyl]oxy]azetidine-1-carboxylate (CID 164905364) is tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-3-pyridinyl]oxy]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-3-pyridinyl]oxy]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-3-pyridinyl]oxy]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Oc2cnc(Br)cc2C(F)(F)F)C1.
What is the InChIKey of tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-3-pyridinyl]oxy]azetidine-1-carboxylate?
The InChIKey is ADRRKCOXJVNANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF3N2O3/c1-13(2,3)23-12(21)20-6-8(7-20)22-10-5-19-11(15)4-9(10)14(16,17)18/h4-5,8H,6-7H2,1-3H3.
What are the key properties of tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-3-pyridinyl]oxy]azetidine-1-carboxylate?
tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-3-pyridinyl]oxy]azetidine-1-carboxylate has a molecular weight of 397.19 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-3-pyridinyl]oxy]azetidine-1-carboxylate is sourced from PubChem (CID 164905364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).