2-(1-fluoro-1-pyrrolidin-3-ylethyl)benzoic acid

C13H16FNO2 — CID 115042016

IUPAC2-(1-fluoro-1-pyrrolidin-3-ylethyl)benzoic acid
SMILESCC(F)(c1ccccc1C(=O)O)C1CCNC1
InChIInChI=1S/C13H16FNO2/c1-13(14,9-6-7-15-8-9)11-5-3-2-4-10(11)12(16)17/h2-5,9,15H,6-8H2,1H3,(H,16,17)
InChIKeyIBPSKIXSZOGWMQ-UHFFFAOYSA-N
MW237.27 g/mol
LogP2.18
Rot. Bonds3

About 2-(1-fluoro-1-pyrrolidin-3-ylethyl)benzoic acid

2-(1-fluoro-1-pyrrolidin-3-ylethyl)benzoic acid (PubChem CID 115042016) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 2-(1-fluoro-1-pyrrolidin-3-ylethyl)benzoic acid.

Molecular Properties

Compound Name2-(1-fluoro-1-pyrrolidin-3-ylethyl)benzoic acid
PubChem CID115042016
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name2-(1-fluoro-1-pyrrolidin-3-ylethyl)benzoic acid
SMILESCC(F)(c1ccccc1C(=O)O)C1CCNC1
InChIInChI=1S/C13H16FNO2/c1-13(14,9-6-7-15-8-9)11-5-3-2-4-10(11)12(16)17/h2-5,9,15H,6-8H2,1H3,(H,16,17)
InChIKeyIBPSKIXSZOGWMQ-UHFFFAOYSA-N
XLogP2.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-(1-fluoro-1-pyrrolidin-3-ylethyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-fluoro-1-pyrrolidin-3-ylethyl)benzoic acid?
The IUPAC name of 2-(1-fluoro-1-pyrrolidin-3-ylethyl)benzoic acid (CID 115042016) is 2-(1-fluoro-1-pyrrolidin-3-ylethyl)benzoic acid.
What is the SMILES notation for 2-(1-fluoro-1-pyrrolidin-3-ylethyl)benzoic acid?
The canonical SMILES for 2-(1-fluoro-1-pyrrolidin-3-ylethyl)benzoic acid is CC(F)(c1ccccc1C(=O)O)C1CCNC1.
What is the InChIKey of 2-(1-fluoro-1-pyrrolidin-3-ylethyl)benzoic acid?
The InChIKey is IBPSKIXSZOGWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-13(14,9-6-7-15-8-9)11-5-3-2-4-10(11)12(16)17/h2-5,9,15H,6-8H2,1H3,(H,16,17).
What are the key properties of 2-(1-fluoro-1-pyrrolidin-3-ylethyl)benzoic acid?
2-(1-fluoro-1-pyrrolidin-3-ylethyl)benzoic acid has a molecular weight of 237.27 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-fluoro-1-pyrrolidin-3-ylethyl)benzoic acid is sourced from PubChem (CID 115042016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).