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

C14H18F3NO3S — CID 10382430

IUPAC[3-[(3S)-1-ethylpiperidin-3-yl]phenyl] trifluoromethanesulfonate
SMILESCCN1CCC[C@@H](c2cccc(OS(=O)(=O)C(F)(F)F)c2)C1
InChIInChI=1S/C14H18F3NO3S/c1-2-18-8-4-6-12(10-18)11-5-3-7-13(9-11)21-22(19,20)14(15,16)17/h3,5,7,9,12H,2,4,6,8,10H2,1H3/t12-/m1/s1
InChIKeyJMGZFNUKIOOZSN-GFCCVEGCSA-N
MW337.36 g/mol
LogP3.11
Rot. Bonds4

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

[3-[(3S)-1-ethylpiperidin-3-yl]phenyl] trifluoromethanesulfonate (PubChem CID 10382430) has the molecular formula C14H18F3NO3S and a molecular weight of 337.36 g/mol. Its IUPAC name is [3-[(3S)-1-ethylpiperidin-3-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[(3S)-1-ethylpiperidin-3-yl]phenyl] trifluoromethanesulfonate
PubChem CID10382430
Molecular FormulaC14H18F3NO3S
Molecular Weight337.36 g/mol
Exact Mass337.10
IUPAC Name[3-[(3S)-1-ethylpiperidin-3-yl]phenyl] trifluoromethanesulfonate
SMILESCCN1CCC[C@@H](c2cccc(OS(=O)(=O)C(F)(F)F)c2)C1
InChIInChI=1S/C14H18F3NO3S/c1-2-18-8-4-6-12(10-18)11-5-3-7-13(9-11)21-22(19,20)14(15,16)17/h3,5,7,9,12H,2,4,6,8,10H2,1H3/t12-/m1/s1
InChIKeyJMGZFNUKIOOZSN-GFCCVEGCSA-N
XLogP3.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 53.11
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-ethylpiperidin-3-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-[(3S)-1-ethylpiperidin-3-yl]phenyl] trifluoromethanesulfonate (CID 10382430) is [3-[(3S)-1-ethylpiperidin-3-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[(3S)-1-ethylpiperidin-3-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[(3S)-1-ethylpiperidin-3-yl]phenyl] trifluoromethanesulfonate is CCN1CCC[C@@H](c2cccc(OS(=O)(=O)C(F)(F)F)c2)C1.
What is the InChIKey of [3-[(3S)-1-ethylpiperidin-3-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is JMGZFNUKIOOZSN-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H18F3NO3S/c1-2-18-8-4-6-12(10-18)11-5-3-7-13(9-11)21-22(19,20)14(15,16)17/h3,5,7,9,12H,2,4,6,8,10H2,1H3/t12-/m1/s1.
What are the key properties of [3-[(3S)-1-ethylpiperidin-3-yl]phenyl] trifluoromethanesulfonate?
[3-[(3S)-1-ethylpiperidin-3-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 337.36 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3S)-1-ethylpiperidin-3-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 10382430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).