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

Analyze tert-butyl 3-(2-bromo-4-fluoroanilino)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-(4-fluoro-2-methoxyanilino)azetidine-1-carboxylate
CID 63303231
tert-butyl 3-(5-bromo-2,4-difluoroanilino)azetidine-1-carboxylate
CID 102852789
tert-butyl 3-(2-fluoro-4-methylanilino)azetidine-1-carboxylate
CID 63303129
tert-butyl 3-(2,3,4-trifluoroanilino)azetidine-1-carboxylate
CID 63302833
tert-butyl 3-[(2,4-difluorophenyl)methylamino]azetidine-1-carboxylate
CID 63303234
tert-butyl 3-(2-amino-4-bromo-3-phenoxyanilino)azetidine-1-carboxylate
CID 154675040
tert-butyl 3-(4-bromo-2,6-dimethylanilino)azetidine-1-carboxylate
CID 63449195
tert-butyl 3-[(2-chloro-4-fluorobenzoyl)amino]azetidine-1-carboxylate
CID 146381024
tert-butyl 3-[(5-fluoro-2-methylphenyl)methylamino]azetidine-1-carboxylate
CID 103944140
tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate
CID 97056734
tert-butyl 3-[4-(2-aminoethyl)-2,5-difluoroanilino]azetidine-1-carboxylate
CID 164518041
tert-butyl 3-[2-cyano-4-(trifluoromethyl)anilino]azetidine-1-carboxylate
CID 113353594

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).