2-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)propanoic acid

C8H12FNO2 — CID 105435410

IUPAC2-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)propanoic acid
SMILESCC(F)(C(=O)O)C1=CCNCC1
InChIInChI=1S/C8H12FNO2/c1-8(9,7(11)12)6-2-4-10-5-3-6/h2,10H,3-5H2,1H3,(H,11,12)
InChIKeyPECJQDRYKUBJOI-UHFFFAOYSA-N
MW173.19 g/mol
LogP0.72
Rot. Bonds2

About 2-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)propanoic acid

2-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)propanoic acid (PubChem CID 105435410) has the molecular formula C8H12FNO2 and a molecular weight of 173.19 g/mol. Its IUPAC name is 2-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)propanoic acid.

Molecular Properties

Compound Name2-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)propanoic acid
PubChem CID105435410
Molecular FormulaC8H12FNO2
Molecular Weight173.19 g/mol
Exact Mass173.09
IUPAC Name2-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)propanoic acid
SMILESCC(F)(C(=O)O)C1=CCNCC1
InChIInChI=1S/C8H12FNO2/c1-8(9,7(11)12)6-2-4-10-5-3-6/h2,10H,3-5H2,1H3,(H,11,12)
InChIKeyPECJQDRYKUBJOI-UHFFFAOYSA-N
XLogP0.72
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)propanoic acid?
The IUPAC name of 2-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)propanoic acid (CID 105435410) is 2-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)propanoic acid.
What is the SMILES notation for 2-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)propanoic acid?
The canonical SMILES for 2-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)propanoic acid is CC(F)(C(=O)O)C1=CCNCC1.
What is the InChIKey of 2-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)propanoic acid?
The InChIKey is PECJQDRYKUBJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FNO2/c1-8(9,7(11)12)6-2-4-10-5-3-6/h2,10H,3-5H2,1H3,(H,11,12).
What are the key properties of 2-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)propanoic acid?
2-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)propanoic acid has a molecular weight of 173.19 g/mol, XLogP of 0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-(1,2,3,6-tetrahydropyridin-4-yl)propanoic acid is sourced from PubChem (CID 105435410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).