[4-(hydroxymethyl)piperidin-3-yl] trifluoromethanesulfonate

C7H12F3NO4S — CID 174269165

IUPAC[4-(hydroxymethyl)piperidin-3-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OC1CNCCC1CO)C(F)(F)F
InChIInChI=1S/C7H12F3NO4S/c8-7(9,10)16(13,14)15-6-3-11-2-1-5(6)4-12/h5-6,11-12H,1-4H2
InChIKeySLTWSTVKGWKZBM-UHFFFAOYSA-N
MW263.24 g/mol
LogP-0.18
Rot. Bonds3

About [4-(hydroxymethyl)piperidin-3-yl] trifluoromethanesulfonate

[4-(hydroxymethyl)piperidin-3-yl] trifluoromethanesulfonate (PubChem CID 174269165) has the molecular formula C7H12F3NO4S and a molecular weight of 263.24 g/mol. Its IUPAC name is [4-(hydroxymethyl)piperidin-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(hydroxymethyl)piperidin-3-yl] trifluoromethanesulfonate
PubChem CID174269165
Molecular FormulaC7H12F3NO4S
Molecular Weight263.24 g/mol
Exact Mass263.04
IUPAC Name[4-(hydroxymethyl)piperidin-3-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OC1CNCCC1CO)C(F)(F)F
InChIInChI=1S/C7H12F3NO4S/c8-7(9,10)16(13,14)15-6-3-11-2-1-5(6)4-12/h5-6,11-12H,1-4H2
InChIKeySLTWSTVKGWKZBM-UHFFFAOYSA-N
XLogP-0.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-pyrrolidin-3-yl] trifluoromethanesulfonate
CID 56973569
[(3R)-piperidin-3-yl]methyl trifluoromethanesulfonate
CID 98057079
(2-methylsulfonylcyclopentyl) trifluoromethanesulfonate
CID 102621211
4-(2,2-dimethylpropyl)-3-methoxypiperidine
CID 105441862
[(3S,4S)-3-(hydroxymethyl)piperidin-4-yl]carbamic acid
CID 154997614
ethyl trifluoromethanesulfonate;piperazine
CID 161097127
[(3R,4S)-4-methylpiperidin-3-yl]methanol
CID 124538044
[(1R,2R)-2-piperidin-4-ylcyclopropyl]methanol;2,2,2-trifluoroacetaldehyde
CID 159289279
2,2,2-trifluoro-N-(piperidin-4-ylmethylsulfamoyl)ethanamine
CID 114807420
4,4,4-trifluoro-N-(pyrrolidin-3-ylmethyl)butane-1-sulfonamide
CID 83060140
N-[(3S,4S)-4-(hydroxymethyl)piperidin-3-yl]benzamide
CID 71836746
3-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]pyrrolidine
CID 62371607

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)piperidin-3-yl] trifluoromethanesulfonate?
The IUPAC name of [4-(hydroxymethyl)piperidin-3-yl] trifluoromethanesulfonate (CID 174269165) is [4-(hydroxymethyl)piperidin-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(hydroxymethyl)piperidin-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-(hydroxymethyl)piperidin-3-yl] trifluoromethanesulfonate is O=S(=O)(OC1CNCCC1CO)C(F)(F)F.
What is the InChIKey of [4-(hydroxymethyl)piperidin-3-yl] trifluoromethanesulfonate?
The InChIKey is SLTWSTVKGWKZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO4S/c8-7(9,10)16(13,14)15-6-3-11-2-1-5(6)4-12/h5-6,11-12H,1-4H2.
What are the key properties of [4-(hydroxymethyl)piperidin-3-yl] trifluoromethanesulfonate?
[4-(hydroxymethyl)piperidin-3-yl] trifluoromethanesulfonate has a molecular weight of 263.24 g/mol, XLogP of -0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)piperidin-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 174269165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).