[(2R,3R,5S)-3,5-difluoropiperidin-1-ium-2-yl]methanol chloride

C6H12ClF2NO — CID 134827926

IUPAC[(2R,3R,5S)-3,5-difluoropiperidin-1-ium-2-yl]methanol chloride
SMILESOC[C@H]1[NH2+]C[C@@H](F)C[C@H]1F.[Cl-]
InChIInChI=1S/C6H11F2NO.ClH/c7-4-1-5(8)6(3-10)9-2-4;/h4-6,9-10H,1-3H2;1H/t4-,5+,6+;/m0./s1
InChIKeyAZFLBBMRSRRAEL-FPKZOZHISA-N
MW187.62 g/mol
LogP-4.01
Rot. Bonds1

About [(2R,3R,5S)-3,5-difluoropiperidin-1-ium-2-yl]methanol chloride

[(2R,3R,5S)-3,5-difluoropiperidin-1-ium-2-yl]methanol chloride (PubChem CID 134827926) has the molecular formula C6H12ClF2NO and a molecular weight of 187.62 g/mol. Its IUPAC name is [(2R,3R,5S)-3,5-difluoropiperidin-1-ium-2-yl]methanol chloride.

Molecular Properties

Compound Name[(2R,3R,5S)-3,5-difluoropiperidin-1-ium-2-yl]methanol chloride
PubChem CID134827926
Molecular FormulaC6H12ClF2NO
Molecular Weight187.62 g/mol
Exact Mass187.06
IUPAC Name[(2R,3R,5S)-3,5-difluoropiperidin-1-ium-2-yl]methanol chloride
SMILESOC[C@H]1[NH2+]C[C@@H](F)C[C@H]1F.[Cl-]
InChIInChI=1S/C6H11F2NO.ClH/c7-4-1-5(8)6(3-10)9-2-4;/h4-6,9-10H,1-3H2;1H/t4-,5+,6+;/m0./s1
InChIKeyAZFLBBMRSRRAEL-FPKZOZHISA-N
XLogP-4.01
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.62
LogP ≤ 5-4.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S)-3,5-difluoropiperidin-1-ium-2-yl]methanol chloride?
The IUPAC name of [(2R,3R,5S)-3,5-difluoropiperidin-1-ium-2-yl]methanol chloride (CID 134827926) is [(2R,3R,5S)-3,5-difluoropiperidin-1-ium-2-yl]methanol chloride.
What is the SMILES notation for [(2R,3R,5S)-3,5-difluoropiperidin-1-ium-2-yl]methanol chloride?
The canonical SMILES for [(2R,3R,5S)-3,5-difluoropiperidin-1-ium-2-yl]methanol chloride is OC[C@H]1[NH2+]C[C@@H](F)C[C@H]1F.[Cl-].
What is the InChIKey of [(2R,3R,5S)-3,5-difluoropiperidin-1-ium-2-yl]methanol chloride?
The InChIKey is AZFLBBMRSRRAEL-FPKZOZHISA-N. The full InChI is InChI=1S/C6H11F2NO.ClH/c7-4-1-5(8)6(3-10)9-2-4;/h4-6,9-10H,1-3H2;1H/t4-,5+,6+;/m0./s1.
What are the key properties of [(2R,3R,5S)-3,5-difluoropiperidin-1-ium-2-yl]methanol chloride?
[(2R,3R,5S)-3,5-difluoropiperidin-1-ium-2-yl]methanol chloride has a molecular weight of 187.62 g/mol, XLogP of -4.01, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5S)-3,5-difluoropiperidin-1-ium-2-yl]methanol chloride is sourced from PubChem (CID 134827926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).