2,2-difluoro-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid

C8H11F2NO2 — CID 105444669

IUPAC2,2-difluoro-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid
SMILESCN1CC=C(C(F)(F)C(=O)O)CC1
InChIInChI=1S/C8H11F2NO2/c1-11-4-2-6(3-5-11)8(9,10)7(12)13/h2H,3-5H2,1H3,(H,12,13)
InChIKeyNZVSUXAGQMVMIY-UHFFFAOYSA-N
MW191.18 g/mol
LogP0.97
Rot. Bonds2

About 2,2-difluoro-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid

2,2-difluoro-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid (PubChem CID 105444669) has the molecular formula C8H11F2NO2 and a molecular weight of 191.18 g/mol. Its IUPAC name is 2,2-difluoro-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid
PubChem CID105444669
Molecular FormulaC8H11F2NO2
Molecular Weight191.18 g/mol
Exact Mass191.08
IUPAC Name2,2-difluoro-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid
SMILESCN1CC=C(C(F)(F)C(=O)O)CC1
InChIInChI=1S/C8H11F2NO2/c1-11-4-2-6(3-5-11)8(9,10)7(12)13/h2H,3-5H2,1H3,(H,12,13)
InChIKeyNZVSUXAGQMVMIY-UHFFFAOYSA-N
XLogP0.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.18
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetic 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-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid?
The IUPAC name of 2,2-difluoro-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid (CID 105444669) is 2,2-difluoro-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid.
What is the SMILES notation for 2,2-difluoro-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid?
The canonical SMILES for 2,2-difluoro-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid is CN1CC=C(C(F)(F)C(=O)O)CC1.
What is the InChIKey of 2,2-difluoro-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid?
The InChIKey is NZVSUXAGQMVMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2NO2/c1-11-4-2-6(3-5-11)8(9,10)7(12)13/h2H,3-5H2,1H3,(H,12,13).
What are the key properties of 2,2-difluoro-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid?
2,2-difluoro-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid has a molecular weight of 191.18 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetic acid is sourced from PubChem (CID 105444669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).