tert-butyl 3-(4-bromo-2,6-difluorophenoxy)azetidine-1-carboxylate;ethane

C16H22BrF2NO3 — CID 142405797

IUPACtert-butyl 3-(4-bromo-2,6-difluorophenoxy)azetidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CC(Oc2c(F)cc(Br)cc2F)C1
InChIInChI=1S/C14H16BrF2NO3.C2H6/c1-14(2,3)21-13(19)18-6-9(7-18)20-12-10(16)4-8(15)5-11(12)17;1-2/h4-5,9H,6-7H2,1-3H3;1-2H3
InChIKeyNXLAMMDCUPKMPT-UHFFFAOYSA-N
MW394.26 g/mol
LogP4.75
Rot. Bonds2

About tert-butyl 3-(4-bromo-2,6-difluorophenoxy)azetidine-1-carboxylate;ethane

tert-butyl 3-(4-bromo-2,6-difluorophenoxy)azetidine-1-carboxylate;ethane (PubChem CID 142405797) has the molecular formula C16H22BrF2NO3 and a molecular weight of 394.26 g/mol. Its IUPAC name is tert-butyl 3-(4-bromo-2,6-difluorophenoxy)azetidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 3-(4-bromo-2,6-difluorophenoxy)azetidine-1-carboxylate;ethane
PubChem CID142405797
Molecular FormulaC16H22BrF2NO3
Molecular Weight394.26 g/mol
Exact Mass393.08
IUPAC Nametert-butyl 3-(4-bromo-2,6-difluorophenoxy)azetidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CC(Oc2c(F)cc(Br)cc2F)C1
InChIInChI=1S/C14H16BrF2NO3.C2H6/c1-14(2,3)21-13(19)18-6-9(7-18)20-12-10(16)4-8(15)5-11(12)17;1-2/h4-5,9H,6-7H2,1-3H3;1-2H3
InChIKeyNXLAMMDCUPKMPT-UHFFFAOYSA-N
XLogP4.75
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-(4-bromo-2,6-difluorophenoxy)azetidine-1-carboxylate;ethane 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-(2,3,6-trifluorophenoxy)azetidine-1-carboxylate
CID 24902667
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-(5-bromo-2,4-difluoroanilino)azetidine-1-carboxylate
CID 102852789
tert-butyl 3-(4-bromo-2,6-dimethylanilino)azetidine-1-carboxylate
CID 63449195
tert-butyl 3-[[7-fluoro-2-(hydroxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy]azetidine-1-carboxylate
CID 156862333
tert-butyl 3-[(6-fluoro-1H-indol-5-yl)oxy]azetidine-1-carboxylate
CID 176913405
tert-butyl 3-[(4-amino-2-bromo-6-fluorophenoxy)methyl]azetidine-1-carboxylate
CID 138985880
3-fluoro-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxypyridine-2-carboxylic acid
CID 170311145
tert-butyl 6-(5-bromo-7-fluoroindazol-2-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 170340767
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-bromo-2,6-difluorophenoxy)azetidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 3-(4-bromo-2,6-difluorophenoxy)azetidine-1-carboxylate;ethane (CID 142405797) is tert-butyl 3-(4-bromo-2,6-difluorophenoxy)azetidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 3-(4-bromo-2,6-difluorophenoxy)azetidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 3-(4-bromo-2,6-difluorophenoxy)azetidine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CC(Oc2c(F)cc(Br)cc2F)C1.
What is the InChIKey of tert-butyl 3-(4-bromo-2,6-difluorophenoxy)azetidine-1-carboxylate;ethane?
The InChIKey is NXLAMMDCUPKMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF2NO3.C2H6/c1-14(2,3)21-13(19)18-6-9(7-18)20-12-10(16)4-8(15)5-11(12)17;1-2/h4-5,9H,6-7H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 3-(4-bromo-2,6-difluorophenoxy)azetidine-1-carboxylate;ethane?
tert-butyl 3-(4-bromo-2,6-difluorophenoxy)azetidine-1-carboxylate;ethane has a molecular weight of 394.26 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-bromo-2,6-difluorophenoxy)azetidine-1-carboxylate;ethane is sourced from PubChem (CID 142405797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).