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

C12H17ClFNO — CID 139074651

IUPAC[(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-yl]methanol chloride
SMILESOC[C@@H]1C[NH2+]CC[C@H]1c1ccc(F)cc1.[Cl-]
InChIInChI=1S/C12H16FNO.ClH/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;1H/t10-,12-;/m0./s1
InChIKeyKIGXYHWSOJVZNA-JGAZGGJJSA-N
MW245.72 g/mol
LogP-2.51
Rot. Bonds2

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

[(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-yl]methanol chloride (PubChem CID 139074651) has the molecular formula C12H17ClFNO and a molecular weight of 245.72 g/mol. Its IUPAC name is [(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-yl]methanol chloride.

Molecular Properties

Compound Name[(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-yl]methanol chloride
PubChem CID139074651
Molecular FormulaC12H17ClFNO
Molecular Weight245.72 g/mol
Exact Mass245.10
IUPAC Name[(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-yl]methanol chloride
SMILESOC[C@@H]1C[NH2+]CC[C@H]1c1ccc(F)cc1.[Cl-]
InChIInChI=1S/C12H16FNO.ClH/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;1H/t10-,12-;/m0./s1
InChIKeyKIGXYHWSOJVZNA-JGAZGGJJSA-N
XLogP-2.51
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.72
LogP ≤ 5-2.51
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 chloride?
The IUPAC name of [(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-yl]methanol chloride (CID 139074651) is [(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-yl]methanol chloride.
What is the SMILES notation for [(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-yl]methanol chloride?
The canonical SMILES for [(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-yl]methanol chloride is OC[C@@H]1C[NH2+]CC[C@H]1c1ccc(F)cc1.[Cl-].
What is the InChIKey of [(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-yl]methanol chloride?
The InChIKey is KIGXYHWSOJVZNA-JGAZGGJJSA-N. The full InChI is InChI=1S/C12H16FNO.ClH/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;1H/t10-,12-;/m0./s1.
What are the key properties of [(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-yl]methanol chloride?
[(3S,4R)-4-(4-fluorophenyl)piperidin-1-ium-3-yl]methanol chloride has a molecular weight of 245.72 g/mol, XLogP of -2.51, 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 chloride is sourced from PubChem (CID 139074651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).