[3-[(3S)-1-butylpiperidin-3-yl]phenyl] trifluoromethanesulfonate

C16H22F3NO3S — CID 15288844

IUPAC[3-[(3S)-1-butylpiperidin-3-yl]phenyl] trifluoromethanesulfonate
SMILESCCCCN1CCC[C@@H](c2cccc(OS(=O)(=O)C(F)(F)F)c2)C1
InChIInChI=1S/C16H22F3NO3S/c1-2-3-9-20-10-5-7-14(12-20)13-6-4-8-15(11-13)23-24(21,22)16(17,18)19/h4,6,8,11,14H,2-3,5,7,9-10,12H2,1H3/t14-/m1/s1
InChIKeyHACWWICROALWEB-CQSZACIVSA-N
MW365.42 g/mol
LogP3.89
Rot. Bonds6

About [3-[(3S)-1-butylpiperidin-3-yl]phenyl] trifluoromethanesulfonate

[3-[(3S)-1-butylpiperidin-3-yl]phenyl] trifluoromethanesulfonate (PubChem CID 15288844) has the molecular formula C16H22F3NO3S and a molecular weight of 365.42 g/mol. Its IUPAC name is [3-[(3S)-1-butylpiperidin-3-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[(3S)-1-butylpiperidin-3-yl]phenyl] trifluoromethanesulfonate
PubChem CID15288844
Molecular FormulaC16H22F3NO3S
Molecular Weight365.42 g/mol
Exact Mass365.13
IUPAC Name[3-[(3S)-1-butylpiperidin-3-yl]phenyl] trifluoromethanesulfonate
SMILESCCCCN1CCC[C@@H](c2cccc(OS(=O)(=O)C(F)(F)F)c2)C1
InChIInChI=1S/C16H22F3NO3S/c1-2-3-9-20-10-5-7-14(12-20)13-6-4-8-15(11-13)23-24(21,22)16(17,18)19/h4,6,8,11,14H,2-3,5,7,9-10,12H2,1H3/t14-/m1/s1
InChIKeyHACWWICROALWEB-CQSZACIVSA-N
XLogP3.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(3S)-1-butylpiperidin-3-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-[(3S)-1-butylpiperidin-3-yl]phenyl] trifluoromethanesulfonate (CID 15288844) is [3-[(3S)-1-butylpiperidin-3-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[(3S)-1-butylpiperidin-3-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[(3S)-1-butylpiperidin-3-yl]phenyl] trifluoromethanesulfonate is CCCCN1CCC[C@@H](c2cccc(OS(=O)(=O)C(F)(F)F)c2)C1.
What is the InChIKey of [3-[(3S)-1-butylpiperidin-3-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is HACWWICROALWEB-CQSZACIVSA-N. The full InChI is InChI=1S/C16H22F3NO3S/c1-2-3-9-20-10-5-7-14(12-20)13-6-4-8-15(11-13)23-24(21,22)16(17,18)19/h4,6,8,11,14H,2-3,5,7,9-10,12H2,1H3/t14-/m1/s1.
What are the key properties of [3-[(3S)-1-butylpiperidin-3-yl]phenyl] trifluoromethanesulfonate?
[3-[(3S)-1-butylpiperidin-3-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 365.42 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3S)-1-butylpiperidin-3-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 15288844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).