tert-butyl 4-ethylsulfinyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C17H22F3NO3S — CID 22735287

IUPACtert-butyl 4-ethylsulfinyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCS(=O)C1CCN(C(=O)OC(C)(C)C)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C17H22F3NO3S/c1-5-25(23)14-8-9-21(15(22)24-16(2,3)4)13-7-6-11(10-12(13)14)17(18,19)20/h6-7,10,14H,5,8-9H2,1-4H3
InChIKeyJDXNMTCYGNMQGW-UHFFFAOYSA-N
MW377.43 g/mol
LogP4.66
Rot. Bonds2

About tert-butyl 4-ethylsulfinyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl 4-ethylsulfinyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 22735287) has the molecular formula C17H22F3NO3S and a molecular weight of 377.43 g/mol. Its IUPAC name is tert-butyl 4-ethylsulfinyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-ethylsulfinyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID22735287
Molecular FormulaC17H22F3NO3S
Molecular Weight377.43 g/mol
Exact Mass377.13
IUPAC Nametert-butyl 4-ethylsulfinyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCS(=O)C1CCN(C(=O)OC(C)(C)C)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C17H22F3NO3S/c1-5-25(23)14-8-9-21(15(22)24-16(2,3)4)13-7-6-11(10-12(13)14)17(18,19)20/h6-7,10,14H,5,8-9H2,1-4H3
InChIKeyJDXNMTCYGNMQGW-UHFFFAOYSA-N
XLogP4.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-ethylsulfinyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 4-ethylsulfinyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 22735287) is tert-butyl 4-ethylsulfinyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 4-ethylsulfinyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 4-ethylsulfinyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CCS(=O)C1CCN(C(=O)OC(C)(C)C)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of tert-butyl 4-ethylsulfinyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is JDXNMTCYGNMQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO3S/c1-5-25(23)14-8-9-21(15(22)24-16(2,3)4)13-7-6-11(10-12(13)14)17(18,19)20/h6-7,10,14H,5,8-9H2,1-4H3.
What are the key properties of tert-butyl 4-ethylsulfinyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 4-ethylsulfinyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 377.43 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-ethylsulfinyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 22735287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).