4-(3-bromo-2,6-difluorophenyl)pyrrolidine-2-carboxylic acid

C11H10BrF2NO2 — CID 138680510

IUPAC4-(3-bromo-2,6-difluorophenyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(c2c(F)ccc(Br)c2F)CN1
InChIInChI=1S/C11H10BrF2NO2/c12-6-1-2-7(13)9(10(6)14)5-3-8(11(16)17)15-4-5/h1-2,5,8,15H,3-4H2,(H,16,17)
InChIKeyPCDZJACVZYNOIM-UHFFFAOYSA-N
MW306.11 g/mol
LogP2.26
Rot. Bonds2

About 4-(3-bromo-2,6-difluorophenyl)pyrrolidine-2-carboxylic acid

4-(3-bromo-2,6-difluorophenyl)pyrrolidine-2-carboxylic acid (PubChem CID 138680510) has the molecular formula C11H10BrF2NO2 and a molecular weight of 306.11 g/mol. Its IUPAC name is 4-(3-bromo-2,6-difluorophenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-bromo-2,6-difluorophenyl)pyrrolidine-2-carboxylic acid
PubChem CID138680510
Molecular FormulaC11H10BrF2NO2
Molecular Weight306.11 g/mol
Exact Mass304.99
IUPAC Name4-(3-bromo-2,6-difluorophenyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(c2c(F)ccc(Br)c2F)CN1
InChIInChI=1S/C11H10BrF2NO2/c12-6-1-2-7(13)9(10(6)14)5-3-8(11(16)17)15-4-5/h1-2,5,8,15H,3-4H2,(H,16,17)
InChIKeyPCDZJACVZYNOIM-UHFFFAOYSA-N
XLogP2.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.11
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2,6-difluorophenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(3-bromo-2,6-difluorophenyl)pyrrolidine-2-carboxylic acid (CID 138680510) is 4-(3-bromo-2,6-difluorophenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-(3-bromo-2,6-difluorophenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(3-bromo-2,6-difluorophenyl)pyrrolidine-2-carboxylic acid is O=C(O)C1CC(c2c(F)ccc(Br)c2F)CN1.
What is the InChIKey of 4-(3-bromo-2,6-difluorophenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is PCDZJACVZYNOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF2NO2/c12-6-1-2-7(13)9(10(6)14)5-3-8(11(16)17)15-4-5/h1-2,5,8,15H,3-4H2,(H,16,17).
What are the key properties of 4-(3-bromo-2,6-difluorophenyl)pyrrolidine-2-carboxylic acid?
4-(3-bromo-2,6-difluorophenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 306.11 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2,6-difluorophenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 138680510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).