(1-benzyl-5-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl) trifluoromethanesulfonate

C18H18F3NO4S — CID 10938247

IUPAC(1-benzyl-5-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl) trifluoromethanesulfonate
SMILESCC1CCCc2c1cc(OS(=O)(=O)C(F)(F)F)c(=O)n2Cc1ccccc1
InChIInChI=1S/C18H18F3NO4S/c1-12-6-5-9-15-14(12)10-16(26-27(24,25)18(19,20)21)17(23)22(15)11-13-7-3-2-4-8-13/h2-4,7-8,10,12H,5-6,9,11H2,1H3
InChIKeyXVDUWQHZCNMIIM-UHFFFAOYSA-N
MW401.41 g/mol
LogP3.56
Rot. Bonds4

About (1-benzyl-5-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl) trifluoromethanesulfonate

(1-benzyl-5-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl) trifluoromethanesulfonate (PubChem CID 10938247) has the molecular formula C18H18F3NO4S and a molecular weight of 401.41 g/mol. Its IUPAC name is (1-benzyl-5-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-benzyl-5-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl) trifluoromethanesulfonate
PubChem CID10938247
Molecular FormulaC18H18F3NO4S
Molecular Weight401.41 g/mol
Exact Mass401.09
IUPAC Name(1-benzyl-5-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl) trifluoromethanesulfonate
SMILESCC1CCCc2c1cc(OS(=O)(=O)C(F)(F)F)c(=O)n2Cc1ccccc1
InChIInChI=1S/C18H18F3NO4S/c1-12-6-5-9-15-14(12)10-16(26-27(24,25)18(19,20)21)17(23)22(15)11-13-7-3-2-4-8-13/h2-4,7-8,10,12H,5-6,9,11H2,1H3
InChIKeyXVDUWQHZCNMIIM-UHFFFAOYSA-N
XLogP3.56
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1-benzyl-5-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl) trifluoromethanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

[3-bromo-1-[(3-fluorophenyl)methyl]-6-methyl-2-oxo-4-pyridinyl] trifluoromethanesulfonate
CID 21035314
ethyl 4,7-dimethyl-6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 143066101
methyl (2R)-2-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetate
CID 69475449
(2-benzyl-1,1-dioxo-3H-1,2-thiazol-4-yl) trifluoromethanesulfonate
CID 139389874
1-[(3-fluorophenyl)methyl]-5-(methylamino)-5,6,7,8-tetrahydroquinolin-2-one
CID 81116316
1-benzyl-6-methoxypiperidin-2-one
CID 10036374
[4-[(4-methoxyphenyl)methyl]-5-oxothieno[3,2-b]pyridin-7-yl] trifluoromethanesulfonate
CID 175780409
[3-(1-ethylpiperidin-4-yl)-2-fluorophenyl] trifluoromethanesulfonate
CID 57447968
(4-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl) benzoate
CID 174625437
[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
CID 118023315
[2-methoxy-4-(2-oxo-4-phenylmethoxy-1-pyridinyl)phenyl] trifluoromethanesulfonate
CID 59187052
9-benzyl-5-methoxy-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid
CID 22739584

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-5-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl) trifluoromethanesulfonate?
The IUPAC name of (1-benzyl-5-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl) trifluoromethanesulfonate (CID 10938247) is (1-benzyl-5-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-benzyl-5-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-benzyl-5-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl) trifluoromethanesulfonate is CC1CCCc2c1cc(OS(=O)(=O)C(F)(F)F)c(=O)n2Cc1ccccc1.
What is the InChIKey of (1-benzyl-5-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl) trifluoromethanesulfonate?
The InChIKey is XVDUWQHZCNMIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO4S/c1-12-6-5-9-15-14(12)10-16(26-27(24,25)18(19,20)21)17(23)22(15)11-13-7-3-2-4-8-13/h2-4,7-8,10,12H,5-6,9,11H2,1H3.
What are the key properties of (1-benzyl-5-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl) trifluoromethanesulfonate?
(1-benzyl-5-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl) trifluoromethanesulfonate has a molecular weight of 401.41 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-5-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 10938247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).