3,3-difluoro-1-methyl-4-phenyl-2H-pyridin-1-ium

C12H12F2N+ — CID 71376889

IUPAC3,3-difluoro-1-methyl-4-phenyl-2H-pyridin-1-ium
SMILESC[N+]1=CC=C(c2ccccc2)C(F)(F)C1
InChIInChI=1S/C12H12F2N/c1-15-8-7-11(12(13,14)9-15)10-5-3-2-4-6-10/h2-8H,9H2,1H3/q+1
InChIKeyNUHJKJFNSPDPJA-UHFFFAOYSA-N
MW208.23 g/mol
LogP2.43
Rot. Bonds1

About 3,3-difluoro-1-methyl-4-phenyl-2H-pyridin-1-ium

3,3-difluoro-1-methyl-4-phenyl-2H-pyridin-1-ium (PubChem CID 71376889) has the molecular formula C12H12F2N+ and a molecular weight of 208.23 g/mol. Its IUPAC name is 3,3-difluoro-1-methyl-4-phenyl-2H-pyridin-1-ium.

Molecular Properties

Compound Name3,3-difluoro-1-methyl-4-phenyl-2H-pyridin-1-ium
PubChem CID71376889
Molecular FormulaC12H12F2N+
Molecular Weight208.23 g/mol
Exact Mass208.09
IUPAC Name3,3-difluoro-1-methyl-4-phenyl-2H-pyridin-1-ium
SMILESC[N+]1=CC=C(c2ccccc2)C(F)(F)C1
InChIInChI=1S/C12H12F2N/c1-15-8-7-11(12(13,14)9-15)10-5-3-2-4-6-10/h2-8H,9H2,1H3/q+1
InChIKeyNUHJKJFNSPDPJA-UHFFFAOYSA-N
XLogP2.43
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3,3-difluoro-1-methyl-4-phenyl-2H-pyridin-1-ium 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 3,3-difluoro-1-methyl-4-phenyl-2H-pyridin-1-ium?
The IUPAC name of 3,3-difluoro-1-methyl-4-phenyl-2H-pyridin-1-ium (CID 71376889) is 3,3-difluoro-1-methyl-4-phenyl-2H-pyridin-1-ium.
What is the SMILES notation for 3,3-difluoro-1-methyl-4-phenyl-2H-pyridin-1-ium?
The canonical SMILES for 3,3-difluoro-1-methyl-4-phenyl-2H-pyridin-1-ium is C[N+]1=CC=C(c2ccccc2)C(F)(F)C1.
What is the InChIKey of 3,3-difluoro-1-methyl-4-phenyl-2H-pyridin-1-ium?
The InChIKey is NUHJKJFNSPDPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N/c1-15-8-7-11(12(13,14)9-15)10-5-3-2-4-6-10/h2-8H,9H2,1H3/q+1.
What are the key properties of 3,3-difluoro-1-methyl-4-phenyl-2H-pyridin-1-ium?
3,3-difluoro-1-methyl-4-phenyl-2H-pyridin-1-ium has a molecular weight of 208.23 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-methyl-4-phenyl-2H-pyridin-1-ium is sourced from PubChem (CID 71376889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).