2-(4-bromo-2-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid

C13H15BrFNO2 — CID 82970929

IUPAC2-(4-bromo-2-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid
SMILESCC(C(=O)O)(c1ccc(Br)cc1F)N1CCCC1
InChIInChI=1S/C13H15BrFNO2/c1-13(12(17)18,16-6-2-3-7-16)10-5-4-9(14)8-11(10)15/h4-5,8H,2-3,6-7H2,1H3,(H,17,18)
InChIKeyIMFYIGIGWFYNME-UHFFFAOYSA-N
MW316.17 g/mol
LogP2.98
Rot. Bonds3

About 2-(4-bromo-2-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid

2-(4-bromo-2-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid (PubChem CID 82970929) has the molecular formula C13H15BrFNO2 and a molecular weight of 316.17 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid
PubChem CID82970929
Molecular FormulaC13H15BrFNO2
Molecular Weight316.17 g/mol
Exact Mass315.03
IUPAC Name2-(4-bromo-2-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid
SMILESCC(C(=O)O)(c1ccc(Br)cc1F)N1CCCC1
InChIInChI=1S/C13H15BrFNO2/c1-13(12(17)18,16-6-2-3-7-16)10-5-4-9(14)8-11(10)15/h4-5,8H,2-3,6-7H2,1H3,(H,17,18)
InChIKeyIMFYIGIGWFYNME-UHFFFAOYSA-N
XLogP2.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid (CID 82970929) is 2-(4-bromo-2-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid is CC(C(=O)O)(c1ccc(Br)cc1F)N1CCCC1.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid?
The InChIKey is IMFYIGIGWFYNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO2/c1-13(12(17)18,16-6-2-3-7-16)10-5-4-9(14)8-11(10)15/h4-5,8H,2-3,6-7H2,1H3,(H,17,18).
What are the key properties of 2-(4-bromo-2-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid?
2-(4-bromo-2-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid has a molecular weight of 316.17 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid is sourced from PubChem (CID 82970929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).