2,2-difluoro-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propanoic acid

C9H13F2NO2 — CID 165466454

IUPAC2,2-difluoro-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propanoic acid
SMILESCC1=CCCN(CC(F)(F)C(=O)O)C1
InChIInChI=1S/C9H13F2NO2/c1-7-3-2-4-12(5-7)6-9(10,11)8(13)14/h3H,2,4-6H2,1H3,(H,13,14)
InChIKeyITYPMEYZQJCERE-UHFFFAOYSA-N
MW205.20 g/mol
LogP1.36
Rot. Bonds3

About 2,2-difluoro-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propanoic acid

2,2-difluoro-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propanoic acid (PubChem CID 165466454) has the molecular formula C9H13F2NO2 and a molecular weight of 205.20 g/mol. Its IUPAC name is 2,2-difluoro-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propanoic acid
PubChem CID165466454
Molecular FormulaC9H13F2NO2
Molecular Weight205.20 g/mol
Exact Mass205.09
IUPAC Name2,2-difluoro-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propanoic acid
SMILESCC1=CCCN(CC(F)(F)C(=O)O)C1
InChIInChI=1S/C9H13F2NO2/c1-7-3-2-4-12(5-7)6-9(10,11)8(13)14/h3H,2,4-6H2,1H3,(H,13,14)
InChIKeyITYPMEYZQJCERE-UHFFFAOYSA-N
XLogP1.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.20
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propanoic 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 2,2-difluoro-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propanoic acid?
The IUPAC name of 2,2-difluoro-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propanoic acid (CID 165466454) is 2,2-difluoro-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propanoic acid?
The canonical SMILES for 2,2-difluoro-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propanoic acid is CC1=CCCN(CC(F)(F)C(=O)O)C1.
What is the InChIKey of 2,2-difluoro-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propanoic acid?
The InChIKey is ITYPMEYZQJCERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO2/c1-7-3-2-4-12(5-7)6-9(10,11)8(13)14/h3H,2,4-6H2,1H3,(H,13,14).
What are the key properties of 2,2-difluoro-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propanoic acid?
2,2-difluoro-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propanoic acid has a molecular weight of 205.20 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propanoic acid is sourced from PubChem (CID 165466454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).