3-fluoro-4-(3-fluoropyrrolidin-1-yl)benzoic acid

C11H11F2NO2 — CID 123634729

IUPAC3-fluoro-4-(3-fluoropyrrolidin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCC(F)C2)c(F)c1
InChIInChI=1S/C11H11F2NO2/c12-8-3-4-14(6-8)10-2-1-7(11(15)16)5-9(10)13/h1-2,5,8H,3-4,6H2,(H,15,16)
InChIKeySPTRFCWVPWAODY-UHFFFAOYSA-N
MW227.21 g/mol
LogP2.07
Rot. Bonds2

About 3-fluoro-4-(3-fluoropyrrolidin-1-yl)benzoic acid

3-fluoro-4-(3-fluoropyrrolidin-1-yl)benzoic acid (PubChem CID 123634729) has the molecular formula C11H11F2NO2 and a molecular weight of 227.21 g/mol. Its IUPAC name is 3-fluoro-4-(3-fluoropyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(3-fluoropyrrolidin-1-yl)benzoic acid
PubChem CID123634729
Molecular FormulaC11H11F2NO2
Molecular Weight227.21 g/mol
Exact Mass227.08
IUPAC Name3-fluoro-4-(3-fluoropyrrolidin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCC(F)C2)c(F)c1
InChIInChI=1S/C11H11F2NO2/c12-8-3-4-14(6-8)10-2-1-7(11(15)16)5-9(10)13/h1-2,5,8H,3-4,6H2,(H,15,16)
InChIKeySPTRFCWVPWAODY-UHFFFAOYSA-N
XLogP2.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.21
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-fluoro-4-(3-fluoropyrrolidin-1-yl)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

Related Compounds

4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid
CID 63164456
3-fluoro-4-pyrrolidin-1-ylbenzoic acid
CID 28604177
4-(4-cyclopropylpiperazin-1-yl)-3-fluorobenzoic acid
CID 61441707
4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-fluorobenzoic acid
CID 176582674
4-(4-ethoxypiperidin-1-yl)-3-fluorobenzoic acid
CID 61220908
3-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid
CID 156774681
3-fluoro-4-(4-phenylpiperazin-1-yl)benzoic acid
CID 43826185
4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzoic acid
CID 66083166
4-[4-[(dipropylamino)methyl]piperidin-1-yl]-3-fluorobenzoic acid
CID 156711612
4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid
CID 28604489
1-[3-fluoro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]ethanone
CID 63170198
1-[4-(4-tert-butylpiperidin-1-yl)-3-fluorophenyl]ethanone
CID 62091090

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-fluoropyrrolidin-1-yl)benzoic acid?
The IUPAC name of 3-fluoro-4-(3-fluoropyrrolidin-1-yl)benzoic acid (CID 123634729) is 3-fluoro-4-(3-fluoropyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(3-fluoropyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 3-fluoro-4-(3-fluoropyrrolidin-1-yl)benzoic acid is O=C(O)c1ccc(N2CCC(F)C2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(3-fluoropyrrolidin-1-yl)benzoic acid?
The InChIKey is SPTRFCWVPWAODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO2/c12-8-3-4-14(6-8)10-2-1-7(11(15)16)5-9(10)13/h1-2,5,8H,3-4,6H2,(H,15,16).
What are the key properties of 3-fluoro-4-(3-fluoropyrrolidin-1-yl)benzoic acid?
3-fluoro-4-(3-fluoropyrrolidin-1-yl)benzoic acid has a molecular weight of 227.21 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-fluoropyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 123634729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).