(3R,5R)-1-benzyl-3,5-difluoro-1-oxidopiperidin-1-ium

C12H15F2NO — CID 102468922

IUPAC(3R,5R)-1-benzyl-3,5-difluoro-1-oxidopiperidin-1-ium
SMILES[O-][N+]1(Cc2ccccc2)C[C@H](F)C[C@@H](F)C1
InChIInChI=1S/C12H15F2NO/c13-11-6-12(14)9-15(16,8-11)7-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/t11-,12-/m1/s1
InChIKeyGXLXAQFYMNPPPI-VXGBXAGGSA-N
MW227.25 g/mol
LogP2.58
Rot. Bonds2

About (3R,5R)-1-benzyl-3,5-difluoro-1-oxidopiperidin-1-ium

(3R,5R)-1-benzyl-3,5-difluoro-1-oxidopiperidin-1-ium (PubChem CID 102468922) has the molecular formula C12H15F2NO and a molecular weight of 227.25 g/mol. Its IUPAC name is (3R,5R)-1-benzyl-3,5-difluoro-1-oxidopiperidin-1-ium.

Molecular Properties

Compound Name(3R,5R)-1-benzyl-3,5-difluoro-1-oxidopiperidin-1-ium
PubChem CID102468922
Molecular FormulaC12H15F2NO
Molecular Weight227.25 g/mol
Exact Mass227.11
IUPAC Name(3R,5R)-1-benzyl-3,5-difluoro-1-oxidopiperidin-1-ium
SMILES[O-][N+]1(Cc2ccccc2)C[C@H](F)C[C@@H](F)C1
InChIInChI=1S/C12H15F2NO/c13-11-6-12(14)9-15(16,8-11)7-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/t11-,12-/m1/s1
InChIKeyGXLXAQFYMNPPPI-VXGBXAGGSA-N
XLogP2.58
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-benzyl-1-oxidopyrrolidin-1-ium-3-amine
CID 141184855
1-benzyl-3-(cyclopenten-1-yl)-1-oxidoazetidin-1-ium
CID 88736769
[(1S,2S)-2-[[3,5-bis[[(1S,2S)-2-[dimethyl(phenyl)-λ4-sulfanyl]cyclopropyl]methyl]phenyl]methyl]cyclopropyl]-dimethyl-phenyl-λ4-sulfane
CID 139439788
(1S,3S,6R)-1-benzyl-6-methyl-1-oxidopiperidin-1-ium-3-ol
CID 100915975
2-(1,1-dibenzylaziridin-1-ium-2-yl)acetonitrile
CID 16731574
(2S,3R,4S,6R)-1-benzyl-3-bromo-1-azoniatricyclo[2.2.1.02,6]heptane
CID 98090818
1-benzyl-1,2,5-trimethylpyrrolidin-1-ium
CID 89308180
1,1-dibenzylazepan-1-ium
CID 21458884
(2S)-1-benzyl-2-methoxycarbonylaziridin-1-ium-1-carboxylic acid
CID 87794953
(1R,5R)-8-benzyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol
CID 98140534
1-benzyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide
CID 17387179
(1-benzyl-1-methylpiperidin-1-ium-4-yl)methanol
CID 59019158

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-benzyl-3,5-difluoro-1-oxidopiperidin-1-ium?
The IUPAC name of (3R,5R)-1-benzyl-3,5-difluoro-1-oxidopiperidin-1-ium (CID 102468922) is (3R,5R)-1-benzyl-3,5-difluoro-1-oxidopiperidin-1-ium.
What is the SMILES notation for (3R,5R)-1-benzyl-3,5-difluoro-1-oxidopiperidin-1-ium?
The canonical SMILES for (3R,5R)-1-benzyl-3,5-difluoro-1-oxidopiperidin-1-ium is [O-][N+]1(Cc2ccccc2)C[C@H](F)C[C@@H](F)C1.
What is the InChIKey of (3R,5R)-1-benzyl-3,5-difluoro-1-oxidopiperidin-1-ium?
The InChIKey is GXLXAQFYMNPPPI-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H15F2NO/c13-11-6-12(14)9-15(16,8-11)7-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/t11-,12-/m1/s1.
What are the key properties of (3R,5R)-1-benzyl-3,5-difluoro-1-oxidopiperidin-1-ium?
(3R,5R)-1-benzyl-3,5-difluoro-1-oxidopiperidin-1-ium has a molecular weight of 227.25 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-benzyl-3,5-difluoro-1-oxidopiperidin-1-ium is sourced from PubChem (CID 102468922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).