methyl 1-(4-bromo-3-fluorophenyl)azetidine-2-carboxylate

C11H11BrFNO2 — CID 112581507

IUPACmethyl 1-(4-bromo-3-fluorophenyl)azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1c1ccc(Br)c(F)c1
InChIInChI=1S/C11H11BrFNO2/c1-16-11(15)10-4-5-14(10)7-2-3-8(12)9(13)6-7/h2-3,6,10H,4-5H2,1H3
InChIKeyCELWJFUHTBUBPN-UHFFFAOYSA-N
MW288.12 g/mol
LogP2.34
Rot. Bonds2

About methyl 1-(4-bromo-3-fluorophenyl)azetidine-2-carboxylate

methyl 1-(4-bromo-3-fluorophenyl)azetidine-2-carboxylate (PubChem CID 112581507) has the molecular formula C11H11BrFNO2 and a molecular weight of 288.12 g/mol. Its IUPAC name is methyl 1-(4-bromo-3-fluorophenyl)azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-bromo-3-fluorophenyl)azetidine-2-carboxylate
PubChem CID112581507
Molecular FormulaC11H11BrFNO2
Molecular Weight288.12 g/mol
Exact Mass287.00
IUPAC Namemethyl 1-(4-bromo-3-fluorophenyl)azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1c1ccc(Br)c(F)c1
InChIInChI=1S/C11H11BrFNO2/c1-16-11(15)10-4-5-14(10)7-2-3-8(12)9(13)6-7/h2-3,6,10H,4-5H2,1H3
InChIKeyCELWJFUHTBUBPN-UHFFFAOYSA-N
XLogP2.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.12
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(3-bromo-4-methylphenyl)azetidine-2-carboxylate
CID 112581474
methyl 1-(3,4-dichlorophenyl)azetidine-2-carboxylate
CID 112581074
methyl 1-(4-bromo-2,6-difluorophenyl)azetidine-2-carboxylate
CID 112581497
methyl 1-(1,3-benzodioxol-5-yl)azetidine-2-carboxylate
CID 112581145
methyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azetidine-2-carboxylate
CID 114044954
methyl 1-(1,3-benzothiazol-6-yl)azetidine-2-carboxylate
CID 107802150
methyl 1-(3-acetamidophenyl)azetidine-2-carboxylate
CID 112581140
methyl 4-(4-cyano-3-fluorophenyl)morpholine-3-carboxylate
CID 104774602
methyl 1-(2-bromo-4,6-dimethylphenyl)azetidine-2-carboxylate
CID 112581619
methyl 1-[(4-bromo-3-fluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 91662422
ethane;methyl 1-(3,4-difluorophenyl)piperidine-4-carboxylate
CID 144968521
methyl 1-(3-butan-2-yloxyphenyl)azetidine-2-carboxylate
CID 112581386

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-bromo-3-fluorophenyl)azetidine-2-carboxylate?
The IUPAC name of methyl 1-(4-bromo-3-fluorophenyl)azetidine-2-carboxylate (CID 112581507) is methyl 1-(4-bromo-3-fluorophenyl)azetidine-2-carboxylate.
What is the SMILES notation for methyl 1-(4-bromo-3-fluorophenyl)azetidine-2-carboxylate?
The canonical SMILES for methyl 1-(4-bromo-3-fluorophenyl)azetidine-2-carboxylate is COC(=O)C1CCN1c1ccc(Br)c(F)c1.
What is the InChIKey of methyl 1-(4-bromo-3-fluorophenyl)azetidine-2-carboxylate?
The InChIKey is CELWJFUHTBUBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO2/c1-16-11(15)10-4-5-14(10)7-2-3-8(12)9(13)6-7/h2-3,6,10H,4-5H2,1H3.
What are the key properties of methyl 1-(4-bromo-3-fluorophenyl)azetidine-2-carboxylate?
methyl 1-(4-bromo-3-fluorophenyl)azetidine-2-carboxylate has a molecular weight of 288.12 g/mol, XLogP of 2.34, 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-3-fluorophenyl)azetidine-2-carboxylate is sourced from PubChem (CID 112581507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).