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

C16H18F3NO4S — CID 10714595

IUPAC[2-[3-(1-formyl-3,4-dihydro-2H-pyridin-6-yl)propyl]phenyl] trifluoromethanesulfonate
SMILESO=CN1CCCC=C1CCCc1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H18F3NO4S/c17-16(18,19)25(22,23)24-15-10-2-1-6-13(15)7-5-9-14-8-3-4-11-20(14)12-21/h1-2,6,8,10,12H,3-5,7,9,11H2
InChIKeyITDGVKUFBHRMFD-UHFFFAOYSA-N
MW377.38 g/mol
LogP3.37
Rot. Bonds7

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

[2-[3-(1-formyl-3,4-dihydro-2H-pyridin-6-yl)propyl]phenyl] trifluoromethanesulfonate (PubChem CID 10714595) has the molecular formula C16H18F3NO4S and a molecular weight of 377.38 g/mol. Its IUPAC name is [2-[3-(1-formyl-3,4-dihydro-2H-pyridin-6-yl)propyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[3-(1-formyl-3,4-dihydro-2H-pyridin-6-yl)propyl]phenyl] trifluoromethanesulfonate
PubChem CID10714595
Molecular FormulaC16H18F3NO4S
Molecular Weight377.38 g/mol
Exact Mass377.09
IUPAC Name[2-[3-(1-formyl-3,4-dihydro-2H-pyridin-6-yl)propyl]phenyl] trifluoromethanesulfonate
SMILESO=CN1CCCC=C1CCCc1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H18F3NO4S/c17-16(18,19)25(22,23)24-15-10-2-1-6-13(15)7-5-9-14-8-3-4-11-20(14)12-21/h1-2,6,8,10,12H,3-5,7,9,11H2
InChIKeyITDGVKUFBHRMFD-UHFFFAOYSA-N
XLogP3.37
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 53.37
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

tert-butyl 4-[3-(trifluoromethylsulfonyloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 87438935
4-[3-(trifluoromethylsulfonyloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 143053722
[2-Fluoro-5-[2-[formyl(propyl)amino]ethyl]phenyl] trifluoromethanesulfonate;1,1,1-trifluoroethane
CID 143097805
[2-[(1R)-1-[(2,2,2-trifluoroacetyl)-[(1R)-1-[2-(trifluoromethylsulfonyloxy)phenyl]ethyl]amino]ethyl]phenyl] trifluoromethanesulfonate
CID 11365552
[2-[2-(1-formyl-3,4-dihydro-2H-pyridin-6-yl)ethyl]phenyl] trifluoromethanesulfonate
CID 102093043
[2-Fluoro-5-[2-[formyl(propyl)amino]ethyl]phenyl] trifluoromethanesulfonate
CID 143097806
6-[3-(2-hydroxyphenyl)propyl]-3,4-dihydro-2H-pyridine-1-carbaldehyde
CID 10514515

Frequently Asked Questions

What is the IUPAC name of [2-[3-(1-formyl-3,4-dihydro-2H-pyridin-6-yl)propyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[3-(1-formyl-3,4-dihydro-2H-pyridin-6-yl)propyl]phenyl] trifluoromethanesulfonate (CID 10714595) is [2-[3-(1-formyl-3,4-dihydro-2H-pyridin-6-yl)propyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[3-(1-formyl-3,4-dihydro-2H-pyridin-6-yl)propyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[3-(1-formyl-3,4-dihydro-2H-pyridin-6-yl)propyl]phenyl] trifluoromethanesulfonate is O=CN1CCCC=C1CCCc1ccccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-[3-(1-formyl-3,4-dihydro-2H-pyridin-6-yl)propyl]phenyl] trifluoromethanesulfonate?
The InChIKey is ITDGVKUFBHRMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO4S/c17-16(18,19)25(22,23)24-15-10-2-1-6-13(15)7-5-9-14-8-3-4-11-20(14)12-21/h1-2,6,8,10,12H,3-5,7,9,11H2.
What are the key properties of [2-[3-(1-formyl-3,4-dihydro-2H-pyridin-6-yl)propyl]phenyl] trifluoromethanesulfonate?
[2-[3-(1-formyl-3,4-dihydro-2H-pyridin-6-yl)propyl]phenyl] trifluoromethanesulfonate has a molecular weight of 377.38 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(1-formyl-3,4-dihydro-2H-pyridin-6-yl)propyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 10714595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).