3-fluoro-4-pyrrolidin-1-ylbenzoic acid

C11H12FNO2 — CID 28604177

IUPAC3-fluoro-4-pyrrolidin-1-ylbenzoic acid
SMILESO=C(O)c1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C11H12FNO2/c12-9-7-8(11(14)15)3-4-10(9)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H,14,15)
InChIKeyHXPJLYBFMBIXKY-UHFFFAOYSA-N
MW209.22 g/mol
LogP2.12
Rot. Bonds2

About 3-fluoro-4-pyrrolidin-1-ylbenzoic acid

3-fluoro-4-pyrrolidin-1-ylbenzoic acid (PubChem CID 28604177) has the molecular formula C11H12FNO2 and a molecular weight of 209.22 g/mol. Its IUPAC name is 3-fluoro-4-pyrrolidin-1-ylbenzoic acid.

Molecular Properties

Compound Name3-fluoro-4-pyrrolidin-1-ylbenzoic acid
PubChem CID28604177
Molecular FormulaC11H12FNO2
Molecular Weight209.22 g/mol
Exact Mass209.09
IUPAC Name3-fluoro-4-pyrrolidin-1-ylbenzoic acid
SMILESO=C(O)c1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C11H12FNO2/c12-9-7-8(11(14)15)3-4-10(9)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H,14,15)
InChIKeyHXPJLYBFMBIXKY-UHFFFAOYSA-N
XLogP2.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-fluoro-4-pyrrolidin-1-ylbenzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-fluoro-4-(4-phenylpiperazin-1-yl)benzoic acid
CID 43826185
4-(3,3-difluoropiperidin-1-yl)-3-fluorobenzoic acid
CID 138986330
4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-fluorobenzoic acid
CID 176582674
4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid
CID 28604489
4-(4-cyclopropylpiperazin-1-yl)-3-fluorobenzoic acid
CID 61441707
4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzoic acid
CID 66083166
3-fluoro-4-(3-fluoropyrrolidin-1-yl)benzoic acid
CID 123634729
3-chloro-4-piperidin-1-ylbenzoic acid
CID 18956231
4-(azocan-1-yl)-3-chlorobenzoic acid
CID 63088316
3-fluoro-N'-hydroxy-4-pyrrolidin-1-ylbenzenecarboximidamide
CID 43658117
4-(1,1-dioxothiazinan-2-yl)-3-fluorobenzoic acid
CID 116814448
3-fluoro-N-(2-hydroxy-2-phenylpropyl)-4-pyrrolidin-1-ylbenzamide
CID 111334766

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-pyrrolidin-1-ylbenzoic acid?
The IUPAC name of 3-fluoro-4-pyrrolidin-1-ylbenzoic acid (CID 28604177) is 3-fluoro-4-pyrrolidin-1-ylbenzoic acid.
What is the SMILES notation for 3-fluoro-4-pyrrolidin-1-ylbenzoic acid?
The canonical SMILES for 3-fluoro-4-pyrrolidin-1-ylbenzoic acid is O=C(O)c1ccc(N2CCCC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-pyrrolidin-1-ylbenzoic acid?
The InChIKey is HXPJLYBFMBIXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2/c12-9-7-8(11(14)15)3-4-10(9)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H,14,15).
What are the key properties of 3-fluoro-4-pyrrolidin-1-ylbenzoic acid?
3-fluoro-4-pyrrolidin-1-ylbenzoic acid has a molecular weight of 209.22 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-pyrrolidin-1-ylbenzoic acid is sourced from PubChem (CID 28604177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).