[2-fluoro-3-(1-propylpiperidin-4-yl)phenyl] trifluoromethanesulfonate

C15H19F4NO3S — CID 57447967

IUPAC[2-fluoro-3-(1-propylpiperidin-4-yl)phenyl] trifluoromethanesulfonate
SMILESCCCN1CCC(c2cccc(OS(=O)(=O)C(F)(F)F)c2F)CC1
InChIInChI=1S/C15H19F4NO3S/c1-2-8-20-9-6-11(7-10-20)12-4-3-5-13(14(12)16)23-24(21,22)15(17,18)19/h3-5,11H,2,6-10H2,1H3
InChIKeyJPBUIJVCPVXSHM-UHFFFAOYSA-N
MW369.38 g/mol
LogP3.64
Rot. Bonds5

About [2-fluoro-3-(1-propylpiperidin-4-yl)phenyl] trifluoromethanesulfonate

[2-fluoro-3-(1-propylpiperidin-4-yl)phenyl] trifluoromethanesulfonate (PubChem CID 57447967) has the molecular formula C15H19F4NO3S and a molecular weight of 369.38 g/mol. Its IUPAC name is [2-fluoro-3-(1-propylpiperidin-4-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-fluoro-3-(1-propylpiperidin-4-yl)phenyl] trifluoromethanesulfonate
PubChem CID57447967
Molecular FormulaC15H19F4NO3S
Molecular Weight369.38 g/mol
Exact Mass369.10
IUPAC Name[2-fluoro-3-(1-propylpiperidin-4-yl)phenyl] trifluoromethanesulfonate
SMILESCCCN1CCC(c2cccc(OS(=O)(=O)C(F)(F)F)c2F)CC1
InChIInChI=1S/C15H19F4NO3S/c1-2-8-20-9-6-11(7-10-20)12-4-3-5-13(14(12)16)23-24(21,22)15(17,18)19/h3-5,11H,2,6-10H2,1H3
InChIKeyJPBUIJVCPVXSHM-UHFFFAOYSA-N
XLogP3.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.64
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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Related Compounds

Trifluoro-methanesulfonic acid 3-((S)-1-ethyl-piperidin-3-yl)-phenyl ester
CID 10382430
Methanesulfonic acid 3-((S)-1-propyl-piperidin-3-yl)-phenyl ester
CID 10402381
Trifluoro-methanesulfonic acid 3-((S)-1-methyl-piperidin-3-yl)-phenyl ester
CID 11723696
(-)-Trifluoro-methanesulfonic acid 3-(1-propyl-piperidin-3-yl)-phenyl ester
CID 15654433
(+)-Trifluoro-methanesulfonic acid 3-(1-propyl-piperidin-3-yl)-phenyl ester
CID 15654434
Trifluoro-methanesulfonic acid 3-((S)-1-phenethyl-piperidin-3-yl)-phenyl ester
CID 10251160
[4-[(3S)-1-propylpiperidin-3-yl]-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 10391240
Trifluoro-methanesulfonic acid 4-((S)-1-propyl-piperidin-3-yl)-phenyl ester
CID 10405678
Trifluoro-methanesulfonic acid 2-((S)-1-propyl-piperidin-3-yl)-phenyl ester
CID 10450580
Tapentadol O-sulfate
CID 71752327
Trifluoro-methanesulfonic acid 3-(1-propyl-piperidin-4-yl)-phenyl ester
CID 12988960
Trifluoro-methanesulfonic acid 3-(1-propyl-pyrrolidin-3-yl)-phenyl ester
CID 44460777

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-(1-propylpiperidin-4-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-fluoro-3-(1-propylpiperidin-4-yl)phenyl] trifluoromethanesulfonate (CID 57447967) is [2-fluoro-3-(1-propylpiperidin-4-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-fluoro-3-(1-propylpiperidin-4-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-fluoro-3-(1-propylpiperidin-4-yl)phenyl] trifluoromethanesulfonate is CCCN1CCC(c2cccc(OS(=O)(=O)C(F)(F)F)c2F)CC1.
What is the InChIKey of [2-fluoro-3-(1-propylpiperidin-4-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is JPBUIJVCPVXSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F4NO3S/c1-2-8-20-9-6-11(7-10-20)12-4-3-5-13(14(12)16)23-24(21,22)15(17,18)19/h3-5,11H,2,6-10H2,1H3.
What are the key properties of [2-fluoro-3-(1-propylpiperidin-4-yl)phenyl] trifluoromethanesulfonate?
[2-fluoro-3-(1-propylpiperidin-4-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 369.38 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-(1-propylpiperidin-4-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 57447967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).