[3,5-dimethoxy-4-(piperidin-1-ylmethyl)phenyl] trifluoromethanesulfonate

C15H20F3NO5S — CID 58266306

IUPAC[3,5-dimethoxy-4-(piperidin-1-ylmethyl)phenyl] trifluoromethanesulfonate
SMILESCOc1cc(OS(=O)(=O)C(F)(F)F)cc(OC)c1CN1CCCCC1
InChIInChI=1S/C15H20F3NO5S/c1-22-13-8-11(24-25(20,21)15(16,17)18)9-14(23-2)12(13)10-19-6-4-3-5-7-19/h8-9H,3-7,10H2,1-2H3
InChIKeyDIYPQAHJKPNPMS-UHFFFAOYSA-N
MW383.39 g/mol
LogP2.92
Rot. Bonds6

About [3,5-dimethoxy-4-(piperidin-1-ylmethyl)phenyl] trifluoromethanesulfonate

[3,5-dimethoxy-4-(piperidin-1-ylmethyl)phenyl] trifluoromethanesulfonate (PubChem CID 58266306) has the molecular formula C15H20F3NO5S and a molecular weight of 383.39 g/mol. Its IUPAC name is [3,5-dimethoxy-4-(piperidin-1-ylmethyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3,5-dimethoxy-4-(piperidin-1-ylmethyl)phenyl] trifluoromethanesulfonate
PubChem CID58266306
Molecular FormulaC15H20F3NO5S
Molecular Weight383.39 g/mol
Exact Mass383.10
IUPAC Name[3,5-dimethoxy-4-(piperidin-1-ylmethyl)phenyl] trifluoromethanesulfonate
SMILESCOc1cc(OS(=O)(=O)C(F)(F)F)cc(OC)c1CN1CCCCC1
InChIInChI=1S/C15H20F3NO5S/c1-22-13-8-11(24-25(20,21)15(16,17)18)9-14(23-2)12(13)10-19-6-4-3-5-7-19/h8-9H,3-7,10H2,1-2H3
InChIKeyDIYPQAHJKPNPMS-UHFFFAOYSA-N
XLogP2.92
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-[(2,6-dimethoxy-4-methylphenyl)methyl]piperidine
CID 166722775
bis[3,5-dimethoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 57236214
3-chloro-5-methoxy-4-(piperidin-1-ylmethyl)benzoic acid
CID 134548703
3-methoxy-4-(piperidin-1-ylmethyl)benzoic acid
CID 117219368
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
oxalic acid;1-[(3,4,5-trimethoxyphenyl)methyl]azepane
CID 23724185
1-[(2-ethyl-4,6-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 166303450
(4-methoxy-5,8-dioxonaphthalen-2-yl) trifluoromethanesulfonate
CID 10936599
2-piperidin-1-yl-1-(2,4,6-trimethoxyphenyl)ethanone
CID 93191529
4-methoxy-3-(2-piperidin-1-ylacetyl)benzoic acid
CID 82052295
3,5-dimethoxy-2-(9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl)benzoic acid
CID 74232607
2-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]-2-oxoacetic acid
CID 117444225

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethoxy-4-(piperidin-1-ylmethyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [3,5-dimethoxy-4-(piperidin-1-ylmethyl)phenyl] trifluoromethanesulfonate (CID 58266306) is [3,5-dimethoxy-4-(piperidin-1-ylmethyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3,5-dimethoxy-4-(piperidin-1-ylmethyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3,5-dimethoxy-4-(piperidin-1-ylmethyl)phenyl] trifluoromethanesulfonate is COc1cc(OS(=O)(=O)C(F)(F)F)cc(OC)c1CN1CCCCC1.
What is the InChIKey of [3,5-dimethoxy-4-(piperidin-1-ylmethyl)phenyl] trifluoromethanesulfonate?
The InChIKey is DIYPQAHJKPNPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO5S/c1-22-13-8-11(24-25(20,21)15(16,17)18)9-14(23-2)12(13)10-19-6-4-3-5-7-19/h8-9H,3-7,10H2,1-2H3.
What are the key properties of [3,5-dimethoxy-4-(piperidin-1-ylmethyl)phenyl] trifluoromethanesulfonate?
[3,5-dimethoxy-4-(piperidin-1-ylmethyl)phenyl] trifluoromethanesulfonate has a molecular weight of 383.39 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethoxy-4-(piperidin-1-ylmethyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 58266306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).