5-(4-bromo-2,3,5-trifluorophenyl)pyrrolidine-3-carboxylic acid

C11H9BrF3NO2 — CID 117117079

IUPAC5-(4-bromo-2,3,5-trifluorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2cc(F)c(Br)c(F)c2F)C1
InChIInChI=1S/C11H9BrF3NO2/c12-8-6(13)2-5(9(14)10(8)15)7-1-4(3-16-7)11(17)18/h2,4,7,16H,1,3H2,(H,17,18)
InChIKeyVLUZDWIJJRPCID-UHFFFAOYSA-N
MW324.10 g/mol
LogP2.60
Rot. Bonds2

About 5-(4-bromo-2,3,5-trifluorophenyl)pyrrolidine-3-carboxylic acid

5-(4-bromo-2,3,5-trifluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117117079) has the molecular formula C11H9BrF3NO2 and a molecular weight of 324.10 g/mol. Its IUPAC name is 5-(4-bromo-2,3,5-trifluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-bromo-2,3,5-trifluorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID117117079
Molecular FormulaC11H9BrF3NO2
Molecular Weight324.10 g/mol
Exact Mass322.98
IUPAC Name5-(4-bromo-2,3,5-trifluorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2cc(F)c(Br)c(F)c2F)C1
InChIInChI=1S/C11H9BrF3NO2/c12-8-6(13)2-5(9(14)10(8)15)7-1-4(3-16-7)11(17)18/h2,4,7,16H,1,3H2,(H,17,18)
InChIKeyVLUZDWIJJRPCID-UHFFFAOYSA-N
XLogP2.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.10
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2,3,5-trifluorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(4-bromo-2,3,5-trifluorophenyl)pyrrolidine-3-carboxylic acid (CID 117117079) is 5-(4-bromo-2,3,5-trifluorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(4-bromo-2,3,5-trifluorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(4-bromo-2,3,5-trifluorophenyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CNC(c2cc(F)c(Br)c(F)c2F)C1.
What is the InChIKey of 5-(4-bromo-2,3,5-trifluorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VLUZDWIJJRPCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3NO2/c12-8-6(13)2-5(9(14)10(8)15)7-1-4(3-16-7)11(17)18/h2,4,7,16H,1,3H2,(H,17,18).
What are the key properties of 5-(4-bromo-2,3,5-trifluorophenyl)pyrrolidine-3-carboxylic acid?
5-(4-bromo-2,3,5-trifluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 324.10 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2,3,5-trifluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117117079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).