[(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-yl]methanol

C12H17FNO+ — CID 25417193

IUPAC[(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-yl]methanol
SMILESOC[C@@H]1C[NH2+]CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C12H16FNO/c13-11-3-1-9(2-4-11)12-5-6-14-7-10(12)8-15/h1-4,10,12,14-15H,5-8H2/p+1/t10-,12-/m0/s1
InChIKeyIBOPBHBOBJYXTD-JQWIXIFHSA-O
MW210.27 g/mol
LogP0.48
Rot. Bonds2

About [(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-yl]methanol

[(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-yl]methanol (PubChem CID 25417193) has the molecular formula C12H17FNO+ and a molecular weight of 210.27 g/mol. Its IUPAC name is [(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-yl]methanol
PubChem CID25417193
Molecular FormulaC12H17FNO+
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name[(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-yl]methanol
SMILESOC[C@@H]1C[NH2+]CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C12H16FNO/c13-11-3-1-9(2-4-11)12-5-6-14-7-10(12)8-15/h1-4,10,12,14-15H,5-8H2/p+1/t10-,12-/m0/s1
InChIKeyIBOPBHBOBJYXTD-JQWIXIFHSA-O
XLogP0.48
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-yl]methanol?
The IUPAC name of [(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-yl]methanol (CID 25417193) is [(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-yl]methanol.
What is the SMILES notation for [(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-yl]methanol?
The canonical SMILES for [(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-yl]methanol is OC[C@@H]1C[NH2+]CC[C@H]1c1ccc(F)cc1.
What is the InChIKey of [(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-yl]methanol?
The InChIKey is IBOPBHBOBJYXTD-JQWIXIFHSA-O. The full InChI is InChI=1S/C12H16FNO/c13-11-3-1-9(2-4-11)12-5-6-14-7-10(12)8-15/h1-4,10,12,14-15H,5-8H2/p+1/t10-,12-/m0/s1.
What are the key properties of [(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-yl]methanol?
[(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-yl]methanol has a molecular weight of 210.27 g/mol, XLogP of 0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-yl]methanol is sourced from PubChem (CID 25417193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).