N-(1-ethyl-2-methyl-3,4-dihydro-2H-quinolin-7-yl)-1,1,1-trifluoromethanesulfonamide

C13H17F3N2O2S — CID 59126623

IUPACN-(1-ethyl-2-methyl-3,4-dihydro-2H-quinolin-7-yl)-1,1,1-trifluoromethanesulfonamide
SMILESCCN1c2cc(NS(=O)(=O)C(F)(F)F)ccc2CCC1C
InChIInChI=1S/C13H17F3N2O2S/c1-3-18-9(2)4-5-10-6-7-11(8-12(10)18)17-21(19,20)13(14,15)16/h6-9,17H,3-5H2,1-2H3
InChIKeyTYXAAZPUPIHEDX-UHFFFAOYSA-N
MW322.35 g/mol
LogP3.11
Rot. Bonds3

About N-(1-ethyl-2-methyl-3,4-dihydro-2H-quinolin-7-yl)-1,1,1-trifluoromethanesulfonamide

N-(1-ethyl-2-methyl-3,4-dihydro-2H-quinolin-7-yl)-1,1,1-trifluoromethanesulfonamide (PubChem CID 59126623) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is N-(1-ethyl-2-methyl-3,4-dihydro-2H-quinolin-7-yl)-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-(1-ethyl-2-methyl-3,4-dihydro-2H-quinolin-7-yl)-1,1,1-trifluoromethanesulfonamide
PubChem CID59126623
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC NameN-(1-ethyl-2-methyl-3,4-dihydro-2H-quinolin-7-yl)-1,1,1-trifluoromethanesulfonamide
SMILESCCN1c2cc(NS(=O)(=O)C(F)(F)F)ccc2CCC1C
InChIInChI=1S/C13H17F3N2O2S/c1-3-18-9(2)4-5-10-6-7-11(8-12(10)18)17-21(19,20)13(14,15)16/h6-9,17H,3-5H2,1-2H3
InChIKeyTYXAAZPUPIHEDX-UHFFFAOYSA-N
XLogP3.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethyl-2-methyl-3,4-dihydro-2H-quinolin-7-yl)-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-(1-ethyl-2-methyl-3,4-dihydro-2H-quinolin-7-yl)-1,1,1-trifluoromethanesulfonamide (CID 59126623) is N-(1-ethyl-2-methyl-3,4-dihydro-2H-quinolin-7-yl)-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-(1-ethyl-2-methyl-3,4-dihydro-2H-quinolin-7-yl)-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-(1-ethyl-2-methyl-3,4-dihydro-2H-quinolin-7-yl)-1,1,1-trifluoromethanesulfonamide is CCN1c2cc(NS(=O)(=O)C(F)(F)F)ccc2CCC1C.
What is the InChIKey of N-(1-ethyl-2-methyl-3,4-dihydro-2H-quinolin-7-yl)-1,1,1-trifluoromethanesulfonamide?
The InChIKey is TYXAAZPUPIHEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c1-3-18-9(2)4-5-10-6-7-11(8-12(10)18)17-21(19,20)13(14,15)16/h6-9,17H,3-5H2,1-2H3.
What are the key properties of N-(1-ethyl-2-methyl-3,4-dihydro-2H-quinolin-7-yl)-1,1,1-trifluoromethanesulfonamide?
N-(1-ethyl-2-methyl-3,4-dihydro-2H-quinolin-7-yl)-1,1,1-trifluoromethanesulfonamide has a molecular weight of 322.35 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethyl-2-methyl-3,4-dihydro-2H-quinolin-7-yl)-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 59126623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).