tert-butyl 3-(2-bromo-4-fluoroanilino)azetidine-1-carboxylate

C14H18BrFN2O2 — CID 63303170

IUPACtert-butyl 3-(2-bromo-4-fluoroanilino)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2ccc(F)cc2Br)C1
InChIInChI=1S/C14H18BrFN2O2/c1-14(2,3)20-13(19)18-7-10(8-18)17-12-5-4-9(16)6-11(12)15/h4-6,10,17H,7-8H2,1-3H3
InChIKeyHVWIXAJURCYJOU-UHFFFAOYSA-N
MW345.21 g/mol
LogP3.62
Rot. Bonds2

About tert-butyl 3-(2-bromo-4-fluoroanilino)azetidine-1-carboxylate

tert-butyl 3-(2-bromo-4-fluoroanilino)azetidine-1-carboxylate (PubChem CID 63303170) has the molecular formula C14H18BrFN2O2 and a molecular weight of 345.21 g/mol. Its IUPAC name is tert-butyl 3-(2-bromo-4-fluoroanilino)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-bromo-4-fluoroanilino)azetidine-1-carboxylate
PubChem CID63303170
Molecular FormulaC14H18BrFN2O2
Molecular Weight345.21 g/mol
Exact Mass344.05
IUPAC Nametert-butyl 3-(2-bromo-4-fluoroanilino)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2ccc(F)cc2Br)C1
InChIInChI=1S/C14H18BrFN2O2/c1-14(2,3)20-13(19)18-7-10(8-18)17-12-5-4-9(16)6-11(12)15/h4-6,10,17H,7-8H2,1-3H3
InChIKeyHVWIXAJURCYJOU-UHFFFAOYSA-N
XLogP3.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-bromo-4-fluoroanilino)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-bromo-4-fluoroanilino)azetidine-1-carboxylate (CID 63303170) is tert-butyl 3-(2-bromo-4-fluoroanilino)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-bromo-4-fluoroanilino)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-bromo-4-fluoroanilino)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Nc2ccc(F)cc2Br)C1.
What is the InChIKey of tert-butyl 3-(2-bromo-4-fluoroanilino)azetidine-1-carboxylate?
The InChIKey is HVWIXAJURCYJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O2/c1-14(2,3)20-13(19)18-7-10(8-18)17-12-5-4-9(16)6-11(12)15/h4-6,10,17H,7-8H2,1-3H3.
What are the key properties of tert-butyl 3-(2-bromo-4-fluoroanilino)azetidine-1-carboxylate?
tert-butyl 3-(2-bromo-4-fluoroanilino)azetidine-1-carboxylate has a molecular weight of 345.21 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-bromo-4-fluoroanilino)azetidine-1-carboxylate is sourced from PubChem (CID 63303170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).