2-(3,6-dihydro-2H-pyridin-1-yl)-5-fluorobenzoic acid

C12H12FNO2 — CID 114411185

IUPAC2-(3,6-dihydro-2H-pyridin-1-yl)-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1N1CC=CCC1
InChIInChI=1S/C12H12FNO2/c13-9-4-5-11(10(8-9)12(15)16)14-6-2-1-3-7-14/h1-2,4-5,8H,3,6-7H2,(H,15,16)
InChIKeyAFSZBUYIGPNZRT-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.29
Rot. Bonds2

About 2-(3,6-dihydro-2H-pyridin-1-yl)-5-fluorobenzoic acid

2-(3,6-dihydro-2H-pyridin-1-yl)-5-fluorobenzoic acid (PubChem CID 114411185) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is 2-(3,6-dihydro-2H-pyridin-1-yl)-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-(3,6-dihydro-2H-pyridin-1-yl)-5-fluorobenzoic acid
PubChem CID114411185
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Name2-(3,6-dihydro-2H-pyridin-1-yl)-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1N1CC=CCC1
InChIInChI=1S/C12H12FNO2/c13-9-4-5-11(10(8-9)12(15)16)14-6-2-1-3-7-14/h1-2,4-5,8H,3,6-7H2,(H,15,16)
InChIKeyAFSZBUYIGPNZRT-UHFFFAOYSA-N
XLogP2.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3,6-dihydro-2H-pyridin-1-yl)-5-fluorobenzoic 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

5-fluoro-2-thiomorpholin-4-ylbenzoic acid
CID 171782891
2-(3,3-dimethylazetidin-1-yl)-5-fluorobenzoic acid
CID 79686730
2-(3-tert-butylazetidin-1-yl)-5-fluorobenzoic acid
CID 79686313
5-fluoro-2-(4-methylpiperidin-1-yl)benzoic acid
CID 43312941
4-(3,6-dihydro-2H-pyridin-1-yl)pyridine-3-carboxylic acid
CID 114410062
5-fluoro-2-pyrrol-1-ylbenzoic acid
CID 24700120
2-(4-tert-butylpiperazin-1-yl)-5-fluorobenzoic acid
CID 61432838
2-(3-azaspiro[5.5]undecan-3-yl)-5-fluorobenzoic acid
CID 63534808
5-fluoro-2-(3-piperidin-1-ylpyrrolidin-1-yl)benzoic acid
CID 63170206
5-fluoro-2-[4-(2-methylpropyl)piperazin-1-yl]benzoic acid
CID 62776916
2-(benzimidazol-1-yl)-5-fluorobenzoic acid
CID 43313103
5-fluoro-2-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)benzoic acid
CID 63535830

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dihydro-2H-pyridin-1-yl)-5-fluorobenzoic acid?
The IUPAC name of 2-(3,6-dihydro-2H-pyridin-1-yl)-5-fluorobenzoic acid (CID 114411185) is 2-(3,6-dihydro-2H-pyridin-1-yl)-5-fluorobenzoic acid.
What is the SMILES notation for 2-(3,6-dihydro-2H-pyridin-1-yl)-5-fluorobenzoic acid?
The canonical SMILES for 2-(3,6-dihydro-2H-pyridin-1-yl)-5-fluorobenzoic acid is O=C(O)c1cc(F)ccc1N1CC=CCC1.
What is the InChIKey of 2-(3,6-dihydro-2H-pyridin-1-yl)-5-fluorobenzoic acid?
The InChIKey is AFSZBUYIGPNZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2/c13-9-4-5-11(10(8-9)12(15)16)14-6-2-1-3-7-14/h1-2,4-5,8H,3,6-7H2,(H,15,16).
What are the key properties of 2-(3,6-dihydro-2H-pyridin-1-yl)-5-fluorobenzoic acid?
2-(3,6-dihydro-2H-pyridin-1-yl)-5-fluorobenzoic acid has a molecular weight of 221.23 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dihydro-2H-pyridin-1-yl)-5-fluorobenzoic acid is sourced from PubChem (CID 114411185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).