methyl 1-(4-bromo-2,6-difluorophenyl)azetidine-2-carboxylate

C11H10BrF2NO2 — CID 112581497

IUPACmethyl 1-(4-bromo-2,6-difluorophenyl)azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1c1c(F)cc(Br)cc1F
InChIInChI=1S/C11H10BrF2NO2/c1-17-11(16)9-2-3-15(9)10-7(13)4-6(12)5-8(10)14/h4-5,9H,2-3H2,1H3
InChIKeyIMFAUUXZNDUVMF-UHFFFAOYSA-N
MW306.11 g/mol
LogP2.48
Rot. Bonds2

About methyl 1-(4-bromo-2,6-difluorophenyl)azetidine-2-carboxylate

methyl 1-(4-bromo-2,6-difluorophenyl)azetidine-2-carboxylate (PubChem CID 112581497) has the molecular formula C11H10BrF2NO2 and a molecular weight of 306.11 g/mol. Its IUPAC name is methyl 1-(4-bromo-2,6-difluorophenyl)azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-bromo-2,6-difluorophenyl)azetidine-2-carboxylate
PubChem CID112581497
Molecular FormulaC11H10BrF2NO2
Molecular Weight306.11 g/mol
Exact Mass304.99
IUPAC Namemethyl 1-(4-bromo-2,6-difluorophenyl)azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1c1c(F)cc(Br)cc1F
InChIInChI=1S/C11H10BrF2NO2/c1-17-11(16)9-2-3-15(9)10-7(13)4-6(12)5-8(10)14/h4-5,9H,2-3H2,1H3
InChIKeyIMFAUUXZNDUVMF-UHFFFAOYSA-N
XLogP2.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.11
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 1-(4-bromo-2,6-difluorophenyl)azetidine-2-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

methyl 1-(4-bromo-3-fluorophenyl)azetidine-2-carboxylate
CID 112581507
methyl 1-(2-bromo-4,6-dimethylphenyl)azetidine-2-carboxylate
CID 112581619
methyl 1-(4-cyano-2,6-difluorophenyl)piperidine-2-carboxylate
CID 115534551
methyl (2S)-1-(2,5-difluoro-4-nitrophenyl)azetidine-2-carboxylate
CID 153475997
methyl 1-(3-bromo-4-methylphenyl)azetidine-2-carboxylate
CID 112581474
methyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azetidine-2-carboxylate
CID 114044954
methyl 1-(2,4,5-trichlorophenyl)azetidine-2-carboxylate
CID 112581117
methyl 1-(2,6-dichloro-3-methylphenyl)azetidine-2-carboxylate
CID 112581128
methyl 1-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)azetidine-2-carboxylate
CID 112581498
methyl 1-[2-(2-methoxycarbonylpyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]pyrrolidine-2-carboxylate
CID 139616358
methyl 1-(3,4-dichlorophenyl)azetidine-2-carboxylate
CID 112581074
methyl 1-[4-bromo-2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 65483438

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-bromo-2,6-difluorophenyl)azetidine-2-carboxylate?
The IUPAC name of methyl 1-(4-bromo-2,6-difluorophenyl)azetidine-2-carboxylate (CID 112581497) is methyl 1-(4-bromo-2,6-difluorophenyl)azetidine-2-carboxylate.
What is the SMILES notation for methyl 1-(4-bromo-2,6-difluorophenyl)azetidine-2-carboxylate?
The canonical SMILES for methyl 1-(4-bromo-2,6-difluorophenyl)azetidine-2-carboxylate is COC(=O)C1CCN1c1c(F)cc(Br)cc1F.
What is the InChIKey of methyl 1-(4-bromo-2,6-difluorophenyl)azetidine-2-carboxylate?
The InChIKey is IMFAUUXZNDUVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF2NO2/c1-17-11(16)9-2-3-15(9)10-7(13)4-6(12)5-8(10)14/h4-5,9H,2-3H2,1H3.
What are the key properties of methyl 1-(4-bromo-2,6-difluorophenyl)azetidine-2-carboxylate?
methyl 1-(4-bromo-2,6-difluorophenyl)azetidine-2-carboxylate has a molecular weight of 306.11 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-bromo-2,6-difluorophenyl)azetidine-2-carboxylate is sourced from PubChem (CID 112581497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).