methyl 1-[(4-bromo-3-fluorophenyl)methyl]azetidine-3-carboxylate

C12H13BrFNO2 — CID 59651823

IUPACmethyl 1-[(4-bromo-3-fluorophenyl)methyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2ccc(Br)c(F)c2)C1
InChIInChI=1S/C12H13BrFNO2/c1-17-12(16)9-6-15(7-9)5-8-2-3-10(13)11(14)4-8/h2-4,9H,5-7H2,1H3
InChIKeyNORYIKADRHSDGG-UHFFFAOYSA-N
MW302.14 g/mol
LogP2.19
Rot. Bonds3

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

methyl 1-[(4-bromo-3-fluorophenyl)methyl]azetidine-3-carboxylate (PubChem CID 59651823) has the molecular formula C12H13BrFNO2 and a molecular weight of 302.14 g/mol. Its IUPAC name is methyl 1-[(4-bromo-3-fluorophenyl)methyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-bromo-3-fluorophenyl)methyl]azetidine-3-carboxylate
PubChem CID59651823
Molecular FormulaC12H13BrFNO2
Molecular Weight302.14 g/mol
Exact Mass301.01
IUPAC Namemethyl 1-[(4-bromo-3-fluorophenyl)methyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2ccc(Br)c(F)c2)C1
InChIInChI=1S/C12H13BrFNO2/c1-17-12(16)9-6-15(7-9)5-8-2-3-10(13)11(14)4-8/h2-4,9H,5-7H2,1H3
InChIKeyNORYIKADRHSDGG-UHFFFAOYSA-N
XLogP2.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-bromo-3-fluorophenyl)methyl]azetidine-3-carboxylate?
The IUPAC name of methyl 1-[(4-bromo-3-fluorophenyl)methyl]azetidine-3-carboxylate (CID 59651823) is methyl 1-[(4-bromo-3-fluorophenyl)methyl]azetidine-3-carboxylate.
What is the SMILES notation for methyl 1-[(4-bromo-3-fluorophenyl)methyl]azetidine-3-carboxylate?
The canonical SMILES for methyl 1-[(4-bromo-3-fluorophenyl)methyl]azetidine-3-carboxylate is COC(=O)C1CN(Cc2ccc(Br)c(F)c2)C1.
What is the InChIKey of methyl 1-[(4-bromo-3-fluorophenyl)methyl]azetidine-3-carboxylate?
The InChIKey is NORYIKADRHSDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO2/c1-17-12(16)9-6-15(7-9)5-8-2-3-10(13)11(14)4-8/h2-4,9H,5-7H2,1H3.
What are the key properties of methyl 1-[(4-bromo-3-fluorophenyl)methyl]azetidine-3-carboxylate?
methyl 1-[(4-bromo-3-fluorophenyl)methyl]azetidine-3-carboxylate has a molecular weight of 302.14 g/mol, XLogP of 2.19, 3 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)methyl]azetidine-3-carboxylate is sourced from PubChem (CID 59651823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).