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

C11H11BrFNO2 — CID 71168514

IUPAC1-[(4-bromo-3-fluorophenyl)methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(Br)c(F)c2)C1
InChIInChI=1S/C11H11BrFNO2/c12-9-2-1-7(3-10(9)13)4-14-5-8(6-14)11(15)16/h1-3,8H,4-6H2,(H,15,16)
InChIKeyXMBPSVTYDGSMFS-UHFFFAOYSA-N
MW288.12 g/mol
LogP2.10
Rot. Bonds3

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

1-[(4-bromo-3-fluorophenyl)methyl]azetidine-3-carboxylic acid (PubChem CID 71168514) has the molecular formula C11H11BrFNO2 and a molecular weight of 288.12 g/mol. Its IUPAC name is 1-[(4-bromo-3-fluorophenyl)methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromo-3-fluorophenyl)methyl]azetidine-3-carboxylic acid
PubChem CID71168514
Molecular FormulaC11H11BrFNO2
Molecular Weight288.12 g/mol
Exact Mass287.00
IUPAC Name1-[(4-bromo-3-fluorophenyl)methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(Br)c(F)c2)C1
InChIInChI=1S/C11H11BrFNO2/c12-9-2-1-7(3-10(9)13)4-14-5-8(6-14)11(15)16/h1-3,8H,4-6H2,(H,15,16)
InChIKeyXMBPSVTYDGSMFS-UHFFFAOYSA-N
XLogP2.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.12
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3-fluorophenyl)methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(4-bromo-3-fluorophenyl)methyl]azetidine-3-carboxylic acid (CID 71168514) is 1-[(4-bromo-3-fluorophenyl)methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-bromo-3-fluorophenyl)methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-bromo-3-fluorophenyl)methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(Br)c(F)c2)C1.
What is the InChIKey of 1-[(4-bromo-3-fluorophenyl)methyl]azetidine-3-carboxylic acid?
The InChIKey is XMBPSVTYDGSMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO2/c12-9-2-1-7(3-10(9)13)4-14-5-8(6-14)11(15)16/h1-3,8H,4-6H2,(H,15,16).
What are the key properties of 1-[(4-bromo-3-fluorophenyl)methyl]azetidine-3-carboxylic acid?
1-[(4-bromo-3-fluorophenyl)methyl]azetidine-3-carboxylic acid has a molecular weight of 288.12 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-3-fluorophenyl)methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 71168514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).