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

C13H15BrFNO2 — CID 58415312

IUPACethyl 1-[(4-bromo-3-fluorophenyl)methyl]azetidine-3-carboxylate
SMILESCCOC(=O)C1CN(Cc2ccc(Br)c(F)c2)C1
InChIInChI=1S/C13H15BrFNO2/c1-2-18-13(17)10-7-16(8-10)6-9-3-4-11(14)12(15)5-9/h3-5,10H,2,6-8H2,1H3
InChIKeyKOAJWJUSJRJIBD-UHFFFAOYSA-N
MW316.17 g/mol
LogP2.58
Rot. Bonds4

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

ethyl 1-[(4-bromo-3-fluorophenyl)methyl]azetidine-3-carboxylate (PubChem CID 58415312) has the molecular formula C13H15BrFNO2 and a molecular weight of 316.17 g/mol. Its IUPAC name is ethyl 1-[(4-bromo-3-fluorophenyl)methyl]azetidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-bromo-3-fluorophenyl)methyl]azetidine-3-carboxylate
PubChem CID58415312
Molecular FormulaC13H15BrFNO2
Molecular Weight316.17 g/mol
Exact Mass315.03
IUPAC Nameethyl 1-[(4-bromo-3-fluorophenyl)methyl]azetidine-3-carboxylate
SMILESCCOC(=O)C1CN(Cc2ccc(Br)c(F)c2)C1
InChIInChI=1S/C13H15BrFNO2/c1-2-18-13(17)10-7-16(8-10)6-9-3-4-11(14)12(15)5-9/h3-5,10H,2,6-8H2,1H3
InChIKeyKOAJWJUSJRJIBD-UHFFFAOYSA-N
XLogP2.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-bromo-3-fluorophenyl)methyl]azetidine-3-carboxylate?
The IUPAC name of ethyl 1-[(4-bromo-3-fluorophenyl)methyl]azetidine-3-carboxylate (CID 58415312) is ethyl 1-[(4-bromo-3-fluorophenyl)methyl]azetidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(4-bromo-3-fluorophenyl)methyl]azetidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(4-bromo-3-fluorophenyl)methyl]azetidine-3-carboxylate is CCOC(=O)C1CN(Cc2ccc(Br)c(F)c2)C1.
What is the InChIKey of ethyl 1-[(4-bromo-3-fluorophenyl)methyl]azetidine-3-carboxylate?
The InChIKey is KOAJWJUSJRJIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO2/c1-2-18-13(17)10-7-16(8-10)6-9-3-4-11(14)12(15)5-9/h3-5,10H,2,6-8H2,1H3.
What are the key properties of ethyl 1-[(4-bromo-3-fluorophenyl)methyl]azetidine-3-carboxylate?
ethyl 1-[(4-bromo-3-fluorophenyl)methyl]azetidine-3-carboxylate has a molecular weight of 316.17 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-bromo-3-fluorophenyl)methyl]azetidine-3-carboxylate is sourced from PubChem (CID 58415312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).