4-[(3S)-4,4-difluoropiperidin-3-yl]-1-hydroxypyridin-1-ium

C10H13F2N2O+ — CID 176950744

IUPAC4-[(3S)-4,4-difluoropiperidin-3-yl]-1-hydroxypyridin-1-ium
SMILESO[n+]1ccc([C@H]2CNCCC2(F)F)cc1
InChIInChI=1S/C10H13F2N2O/c11-10(12)3-4-13-7-9(10)8-1-5-14(15)6-2-8/h1-2,5-6,9,13,15H,3-4,7H2/q+1/t9-/m1/s1
InChIKeyFDQXVAIHLMOBNS-SECBINFHSA-N
MW215.22 g/mol
LogP0.92
Rot. Bonds1

About 4-[(3S)-4,4-difluoropiperidin-3-yl]-1-hydroxypyridin-1-ium

4-[(3S)-4,4-difluoropiperidin-3-yl]-1-hydroxypyridin-1-ium (PubChem CID 176950744) has the molecular formula C10H13F2N2O+ and a molecular weight of 215.22 g/mol. Its IUPAC name is 4-[(3S)-4,4-difluoropiperidin-3-yl]-1-hydroxypyridin-1-ium.

Molecular Properties

Compound Name4-[(3S)-4,4-difluoropiperidin-3-yl]-1-hydroxypyridin-1-ium
PubChem CID176950744
Molecular FormulaC10H13F2N2O+
Molecular Weight215.22 g/mol
Exact Mass215.10
IUPAC Name4-[(3S)-4,4-difluoropiperidin-3-yl]-1-hydroxypyridin-1-ium
SMILESO[n+]1ccc([C@H]2CNCCC2(F)F)cc1
InChIInChI=1S/C10H13F2N2O/c11-10(12)3-4-13-7-9(10)8-1-5-14(15)6-2-8/h1-2,5-6,9,13,15H,3-4,7H2/q+1/t9-/m1/s1
InChIKeyFDQXVAIHLMOBNS-SECBINFHSA-N
XLogP0.92
TPSA36.14 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.22
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4-difluoro-3-(3-methylphenyl)piperidine
CID 84723273
5-(4,4-difluoropiperidin-3-yl)-1-methylpyridin-2-one;hydrochloride
CID 164734819
4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidine;hydrochloride
CID 166561535
3-bromo-5-(4,4-difluoropiperidin-3-yl)-1H-pyridin-2-one
CID 164734519
4-chloro-4-methyl-3-phenylpiperidine
CID 173316936
(3S)-3,4,4-trifluoropiperidine
CID 124662369
5-(4-methylphenyl)-3-azaspiro[5.6]dodecane
CID 79441835
5-(4-chlorophenyl)-3-azaspiro[5.5]undecane
CID 79434527
4,4-difluoropiperidin-3-amine
CID 86775600
5-(4,4-difluoropiperidin-3-yl)-3-(methylsulfonylmethyl)-1H-pyridin-2-one
CID 164734624
3-benzyl-4,4-difluoropiperidine
CID 84678460
5-(4-fluorophenyl)-9,9-dimethyl-3-azaspiro[5.6]dodecane
CID 79432872

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-4,4-difluoropiperidin-3-yl]-1-hydroxypyridin-1-ium?
The IUPAC name of 4-[(3S)-4,4-difluoropiperidin-3-yl]-1-hydroxypyridin-1-ium (CID 176950744) is 4-[(3S)-4,4-difluoropiperidin-3-yl]-1-hydroxypyridin-1-ium.
What is the SMILES notation for 4-[(3S)-4,4-difluoropiperidin-3-yl]-1-hydroxypyridin-1-ium?
The canonical SMILES for 4-[(3S)-4,4-difluoropiperidin-3-yl]-1-hydroxypyridin-1-ium is O[n+]1ccc([C@H]2CNCCC2(F)F)cc1.
What is the InChIKey of 4-[(3S)-4,4-difluoropiperidin-3-yl]-1-hydroxypyridin-1-ium?
The InChIKey is FDQXVAIHLMOBNS-SECBINFHSA-N. The full InChI is InChI=1S/C10H13F2N2O/c11-10(12)3-4-13-7-9(10)8-1-5-14(15)6-2-8/h1-2,5-6,9,13,15H,3-4,7H2/q+1/t9-/m1/s1.
What are the key properties of 4-[(3S)-4,4-difluoropiperidin-3-yl]-1-hydroxypyridin-1-ium?
4-[(3S)-4,4-difluoropiperidin-3-yl]-1-hydroxypyridin-1-ium has a molecular weight of 215.22 g/mol, XLogP of 0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-4,4-difluoropiperidin-3-yl]-1-hydroxypyridin-1-ium is sourced from PubChem (CID 176950744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).