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

C14H17BrF2N2O2 — CID 102852789

IUPACtert-butyl 3-(5-bromo-2,4-difluoroanilino)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2cc(Br)c(F)cc2F)C1
InChIInChI=1S/C14H17BrF2N2O2/c1-14(2,3)21-13(20)19-6-8(7-19)18-12-4-9(15)10(16)5-11(12)17/h4-5,8,18H,6-7H2,1-3H3
InChIKeyGKJAXWVYGYCRPC-UHFFFAOYSA-N
MW363.20 g/mol
LogP3.76
Rot. Bonds2

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

tert-butyl 3-(5-bromo-2,4-difluoroanilino)azetidine-1-carboxylate (PubChem CID 102852789) has the molecular formula C14H17BrF2N2O2 and a molecular weight of 363.20 g/mol. Its IUPAC name is tert-butyl 3-(5-bromo-2,4-difluoroanilino)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-bromo-2,4-difluoroanilino)azetidine-1-carboxylate
PubChem CID102852789
Molecular FormulaC14H17BrF2N2O2
Molecular Weight363.20 g/mol
Exact Mass362.04
IUPAC Nametert-butyl 3-(5-bromo-2,4-difluoroanilino)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2cc(Br)c(F)cc2F)C1
InChIInChI=1S/C14H17BrF2N2O2/c1-14(2,3)21-13(20)19-6-8(7-19)18-12-4-9(15)10(16)5-11(12)17/h4-5,8,18H,6-7H2,1-3H3
InChIKeyGKJAXWVYGYCRPC-UHFFFAOYSA-N
XLogP3.76
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 53.76
H-Bond Donors ≤ 51
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-(2-bromo-4-fluoroanilino)azetidine-1-carboxylate
CID 63303170
tert-butyl 3-(2-fluoro-4-methylanilino)azetidine-1-carboxylate
CID 63303129
tert-butyl 3-[4-(2-aminoethyl)-2,5-difluoroanilino]azetidine-1-carboxylate
CID 164518041
tert-butyl 3-(2,3,4-trifluoroanilino)azetidine-1-carboxylate
CID 63302833
tert-butyl 3-(4-fluoro-2-methoxyanilino)azetidine-1-carboxylate
CID 63303231
tert-butyl 3-[(4-bromo-3-fluorophenyl)methylamino]azetidine-1-carboxylate
CID 107241799
tert-butyl 3-[(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]azetidine-1-carboxylate
CID 113231803
tert-butyl 3-(4-bromo-2,6-dimethylanilino)azetidine-1-carboxylate
CID 63449195
tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate
CID 68671753
tert-butyl 3-(4-bromo-2,6-difluorophenoxy)azetidine-1-carboxylate;ethane
CID 142405797
tert-butyl 3-(2-bromo-5-methoxyanilino)pyrrolidine-1-carboxylate
CID 103820985
tert-butyl 3-(2,4,6-trichloroanilino)azetidine-1-carboxylate
CID 63425385

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-bromo-2,4-difluoroanilino)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(5-bromo-2,4-difluoroanilino)azetidine-1-carboxylate (CID 102852789) is tert-butyl 3-(5-bromo-2,4-difluoroanilino)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-bromo-2,4-difluoroanilino)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5-bromo-2,4-difluoroanilino)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Nc2cc(Br)c(F)cc2F)C1.
What is the InChIKey of tert-butyl 3-(5-bromo-2,4-difluoroanilino)azetidine-1-carboxylate?
The InChIKey is GKJAXWVYGYCRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF2N2O2/c1-14(2,3)21-13(20)19-6-8(7-19)18-12-4-9(15)10(16)5-11(12)17/h4-5,8,18H,6-7H2,1-3H3.
What are the key properties of tert-butyl 3-(5-bromo-2,4-difluoroanilino)azetidine-1-carboxylate?
tert-butyl 3-(5-bromo-2,4-difluoroanilino)azetidine-1-carboxylate has a molecular weight of 363.20 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-bromo-2,4-difluoroanilino)azetidine-1-carboxylate is sourced from PubChem (CID 102852789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).