[4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate

C13H18FNO3S — CID 72532895

IUPAC[4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CNCCC1c1ccc(F)cc1
InChIInChI=1S/C13H18FNO3S/c1-19(16,17)18-9-11-8-15-7-6-13(11)10-2-4-12(14)5-3-10/h2-5,11,13,15H,6-9H2,1H3
InChIKeyHKYXQHGSPZGCCM-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.50
Rot. Bonds4

About [4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate

[4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate (PubChem CID 72532895) has the molecular formula C13H18FNO3S and a molecular weight of 287.36 g/mol. Its IUPAC name is [4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate
PubChem CID72532895
Molecular FormulaC13H18FNO3S
Molecular Weight287.36 g/mol
Exact Mass287.10
IUPAC Name[4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CNCCC1c1ccc(F)cc1
InChIInChI=1S/C13H18FNO3S/c1-19(16,17)18-9-11-8-15-7-6-13(11)10-2-4-12(14)5-3-10/h2-5,11,13,15H,6-9H2,1H3
InChIKeyHKYXQHGSPZGCCM-UHFFFAOYSA-N
XLogP1.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-4-(4-Fluorophenyl)-3-piperidinemethanol
CID 9855829
[(3S,4R)-4-(4-Fluorophenyl)-3-piperidinyl]methanol hydrochloride (1:1)
CID 71776877
Paroxetine metabolite M-III-sulfate
CID 169501951
4-(4-Fluorophenyl)-3-piperidinemethanol
CID 9815687
(trans-4-(4-Fluorophenyl)piperidin-3-yl)methanol
CID 9942517
2-(4-fluorophenyl)-N-[(4-methylsulfonyloxan-4-yl)methyl]propan-1-amine
CID 84596613
trans 1-Benzyl-4-(4-fluorophenyl)-3-methylsulfonatepiperidine
CID 11314912
[(3R,4R)-1-benzyl-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate
CID 11188086
[(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl methanesulfonate
CID 91018137
(3S,4R)-4-(4-Fluorophenyl)-3-(hydroxymethyl)piperidinium chloride
CID 139074651
[4-(2-Fluorophenyl)piperidin-3-yl]methanol
CID 18431533
trans1-Benzyl-4-(4-fluorophenyl)-3-methylsulfonatepiperidine-d4
CID 18763686

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate?
The IUPAC name of [4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate (CID 72532895) is [4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate.
What is the SMILES notation for [4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate?
The canonical SMILES for [4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate is CS(=O)(=O)OCC1CNCCC1c1ccc(F)cc1.
What is the InChIKey of [4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate?
The InChIKey is HKYXQHGSPZGCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3S/c1-19(16,17)18-9-11-8-15-7-6-13(11)10-2-4-12(14)5-3-10/h2-5,11,13,15H,6-9H2,1H3.
What are the key properties of [4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate?
[4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate has a molecular weight of 287.36 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate is sourced from PubChem (CID 72532895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).