[2-[2-(1-formyl-3,4-dihydro-2H-pyridin-6-yl)ethyl]phenyl] trifluoromethanesulfonate

C15H16F3NO4S — CID 102093043

IUPAC[2-[2-(1-formyl-3,4-dihydro-2H-pyridin-6-yl)ethyl]phenyl] trifluoromethanesulfonate
SMILESO=CN1CCCC=C1CCc1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H16F3NO4S/c16-15(17,18)24(21,22)23-14-7-2-1-5-12(14)8-9-13-6-3-4-10-19(13)11-20/h1-2,5-7,11H,3-4,8-10H2
InChIKeyQUSXVOZGEKXSLA-UHFFFAOYSA-N
MW363.36 g/mol
LogP2.98
Rot. Bonds6

About [2-[2-(1-formyl-3,4-dihydro-2H-pyridin-6-yl)ethyl]phenyl] trifluoromethanesulfonate

[2-[2-(1-formyl-3,4-dihydro-2H-pyridin-6-yl)ethyl]phenyl] trifluoromethanesulfonate (PubChem CID 102093043) has the molecular formula C15H16F3NO4S and a molecular weight of 363.36 g/mol. Its IUPAC name is [2-[2-(1-formyl-3,4-dihydro-2H-pyridin-6-yl)ethyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[2-(1-formyl-3,4-dihydro-2H-pyridin-6-yl)ethyl]phenyl] trifluoromethanesulfonate
PubChem CID102093043
Molecular FormulaC15H16F3NO4S
Molecular Weight363.36 g/mol
Exact Mass363.08
IUPAC Name[2-[2-(1-formyl-3,4-dihydro-2H-pyridin-6-yl)ethyl]phenyl] trifluoromethanesulfonate
SMILESO=CN1CCCC=C1CCc1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H16F3NO4S/c16-15(17,18)24(21,22)23-14-7-2-1-5-12(14)8-9-13-6-3-4-10-19(13)11-20/h1-2,5-7,11H,3-4,8-10H2
InChIKeyQUSXVOZGEKXSLA-UHFFFAOYSA-N
XLogP2.98
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(1-Propylpiperidin-4-yl)phenyl] trifluoromethanesulfonate
CID 71653448
[2-[3-(1-formyl-3,4-dihydro-2H-pyridin-6-yl)propyl]phenyl] trifluoromethanesulfonate
CID 10714595
tert-Butyl 4-(2-(((trifluoromethyl)sulfonyl)oxy)phenyl)piperidine-1-carboxylate, AldrichCPR
CID 18672081
4-[5-Fluoro-2-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylic acid
CID 23141819
(3-Formyl-1,2,4,5-tetrahydro-3-benzazepin-6-yl) trifluoromethanesulfonate;1,1,1-trifluoroethane
CID 143097645
[2-Fluoro-5-[2-[formyl(propyl)amino]ethyl]phenyl] trifluoromethanesulfonate;1,1,1-trifluoroethane
CID 143097805
[2-(1-Methylpiperidin-4-yl)phenyl] trifluoromethanesulfonate
CID 146272546
4-[2-(Trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylic acid
CID 154455344
(3-Formyl-1,2,4,5-tetrahydro-3-benzazepin-6-yl) trifluoromethanesulfonate
CID 143097646
[2-Fluoro-5-[2-[formyl(propyl)amino]ethyl]phenyl] trifluoromethanesulfonate
CID 143097806

Frequently Asked Questions

What is the IUPAC name of [2-[2-(1-formyl-3,4-dihydro-2H-pyridin-6-yl)ethyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[2-(1-formyl-3,4-dihydro-2H-pyridin-6-yl)ethyl]phenyl] trifluoromethanesulfonate (CID 102093043) is [2-[2-(1-formyl-3,4-dihydro-2H-pyridin-6-yl)ethyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[2-(1-formyl-3,4-dihydro-2H-pyridin-6-yl)ethyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[2-(1-formyl-3,4-dihydro-2H-pyridin-6-yl)ethyl]phenyl] trifluoromethanesulfonate is O=CN1CCCC=C1CCc1ccccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-[2-(1-formyl-3,4-dihydro-2H-pyridin-6-yl)ethyl]phenyl] trifluoromethanesulfonate?
The InChIKey is QUSXVOZGEKXSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO4S/c16-15(17,18)24(21,22)23-14-7-2-1-5-12(14)8-9-13-6-3-4-10-19(13)11-20/h1-2,5-7,11H,3-4,8-10H2.
What are the key properties of [2-[2-(1-formyl-3,4-dihydro-2H-pyridin-6-yl)ethyl]phenyl] trifluoromethanesulfonate?
[2-[2-(1-formyl-3,4-dihydro-2H-pyridin-6-yl)ethyl]phenyl] trifluoromethanesulfonate has a molecular weight of 363.36 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(1-formyl-3,4-dihydro-2H-pyridin-6-yl)ethyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 102093043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).