1-(3-bromo-5-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid

C12H10BrF2NO3 — CID 119258893

IUPAC1-(3-bromo-5-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(c1cc(F)cc(Br)c1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C12H10BrF2NO3/c13-8-3-7(4-9(14)5-8)10(17)16-2-1-12(15,6-16)11(18)19/h3-5H,1-2,6H2,(H,18,19)
InChIKeyPDVXZTALJMBTJB-UHFFFAOYSA-N
MW334.12 g/mol
LogP2.23
Rot. Bonds2

About 1-(3-bromo-5-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid

1-(3-bromo-5-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119258893) has the molecular formula C12H10BrF2NO3 and a molecular weight of 334.12 g/mol. Its IUPAC name is 1-(3-bromo-5-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-5-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119258893
Molecular FormulaC12H10BrF2NO3
Molecular Weight334.12 g/mol
Exact Mass332.98
IUPAC Name1-(3-bromo-5-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(c1cc(F)cc(Br)c1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C12H10BrF2NO3/c13-8-3-7(4-9(14)5-8)10(17)16-2-1-12(15,6-16)11(18)19/h3-5H,1-2,6H2,(H,18,19)
InChIKeyPDVXZTALJMBTJB-UHFFFAOYSA-N
XLogP2.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.12
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-bromo-5-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid (CID 119258893) is 1-(3-bromo-5-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-5-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-bromo-5-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid is O=C(c1cc(F)cc(Br)c1)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-(3-bromo-5-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is PDVXZTALJMBTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF2NO3/c13-8-3-7(4-9(14)5-8)10(17)16-2-1-12(15,6-16)11(18)19/h3-5H,1-2,6H2,(H,18,19).
What are the key properties of 1-(3-bromo-5-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid?
1-(3-bromo-5-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 334.12 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).