ethane;1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-6-sulfonyl chloride

C13H15ClF3NO3S — CID 143531326

IUPACethane;1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-6-sulfonyl chloride
SMILESCC.O=C(N1CCCc2cc(S(=O)(=O)Cl)ccc21)C(F)(F)F
InChIInChI=1S/C11H9ClF3NO3S.C2H6/c12-20(18,19)8-3-4-9-7(6-8)2-1-5-16(9)10(17)11(13,14)15;1-2/h3-4,6H,1-2,5H2;1-2H3
InChIKeyAAHADMVEXHPIKW-UHFFFAOYSA-N
MW357.78 g/mol
LogP3.48
Rot. Bonds1

About ethane;1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-6-sulfonyl chloride

ethane;1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-6-sulfonyl chloride (PubChem CID 143531326) has the molecular formula C13H15ClF3NO3S and a molecular weight of 357.78 g/mol. Its IUPAC name is ethane;1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-6-sulfonyl chloride.

Molecular Properties

Compound Nameethane;1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-6-sulfonyl chloride
PubChem CID143531326
Molecular FormulaC13H15ClF3NO3S
Molecular Weight357.78 g/mol
Exact Mass357.04
IUPAC Nameethane;1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-6-sulfonyl chloride
SMILESCC.O=C(N1CCCc2cc(S(=O)(=O)Cl)ccc21)C(F)(F)F
InChIInChI=1S/C11H9ClF3NO3S.C2H6/c12-20(18,19)8-3-4-9-7(6-8)2-1-5-16(9)10(17)11(13,14)15;1-2/h3-4,6H,1-2,5H2;1-2H3
InChIKeyAAHADMVEXHPIKW-UHFFFAOYSA-N
XLogP3.48
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.78
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-butanoyl-3,4-dihydro-2H-quinoline-6-sulfonyl chloride
CID 82021448
1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-5-sulfonamide
CID 57047254
1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 60759910
tert-butyl 7-chlorosulfonyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 131556812
sodium 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate
CID 112704982
1-(2-methylpropanoyl)-3,4-dihydro-2H-quinoline-7-sulfonyl chloride
CID 54594044
1-[5-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone
CID 122281664
1-(6-ethylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 117031946
1-[5-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone
CID 129193717
2,2-dimethyl-3-oxo-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]propanenitrile
CID 60530285
(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-(4-methylsulfonylphenyl)methanone
CID 47026550
1-acetyl-N-(3,5-dimethylphenyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 3453923

Frequently Asked Questions

What is the IUPAC name of ethane;1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-6-sulfonyl chloride?
The IUPAC name of ethane;1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-6-sulfonyl chloride (CID 143531326) is ethane;1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-6-sulfonyl chloride.
What is the SMILES notation for ethane;1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-6-sulfonyl chloride?
The canonical SMILES for ethane;1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-6-sulfonyl chloride is CC.O=C(N1CCCc2cc(S(=O)(=O)Cl)ccc21)C(F)(F)F.
What is the InChIKey of ethane;1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-6-sulfonyl chloride?
The InChIKey is AAHADMVEXHPIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3NO3S.C2H6/c12-20(18,19)8-3-4-9-7(6-8)2-1-5-16(9)10(17)11(13,14)15;1-2/h3-4,6H,1-2,5H2;1-2H3.
What are the key properties of ethane;1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-6-sulfonyl chloride?
ethane;1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-6-sulfonyl chloride has a molecular weight of 357.78 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-6-sulfonyl chloride is sourced from PubChem (CID 143531326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).