2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethanamine

C7H8F2N2O — CID 11159603

IUPAC2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethanamine
SMILESNCC(F)(F)c1cccc[n+]1[O-]
InChIInChI=1S/C7H8F2N2O/c8-7(9,5-10)6-3-1-2-4-11(6)12/h1-4H,5,10H2
InChIKeyYLWNNEDEUNTCIX-UHFFFAOYSA-N
MW174.15 g/mol
LogP0.37
Rot. Bonds2

About 2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethanamine

2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethanamine (PubChem CID 11159603) has the molecular formula C7H8F2N2O and a molecular weight of 174.15 g/mol. Its IUPAC name is 2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethanamine.

Molecular Properties

Compound Name2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethanamine
PubChem CID11159603
Molecular FormulaC7H8F2N2O
Molecular Weight174.15 g/mol
Exact Mass174.06
IUPAC Name2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethanamine
SMILESNCC(F)(F)c1cccc[n+]1[O-]
InChIInChI=1S/C7H8F2N2O/c8-7(9,5-10)6-3-1-2-4-11(6)12/h1-4H,5,10H2
InChIKeyYLWNNEDEUNTCIX-UHFFFAOYSA-N
XLogP0.37
TPSA52.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethanamine?
The IUPAC name of 2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethanamine (CID 11159603) is 2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethanamine.
What is the SMILES notation for 2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethanamine?
The canonical SMILES for 2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethanamine is NCC(F)(F)c1cccc[n+]1[O-].
What is the InChIKey of 2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethanamine?
The InChIKey is YLWNNEDEUNTCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2N2O/c8-7(9,5-10)6-3-1-2-4-11(6)12/h1-4H,5,10H2.
What are the key properties of 2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethanamine?
2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethanamine has a molecular weight of 174.15 g/mol, XLogP of 0.37, 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-oxidopyridin-1-ium-2-yl)ethanamine is sourced from PubChem (CID 11159603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).