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

C17H22F3NO3 — CID 11198754

IUPACtert-butyl 2-ethyl-4-hydroxy-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCC1CC(O)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H22F3NO3/c1-5-11-9-14(22)12-8-10(17(18,19)20)6-7-13(12)21(11)15(23)24-16(2,3)4/h6-8,11,14,22H,5,9H2,1-4H3
InChIKeyDZXGOSLAFIELLA-UHFFFAOYSA-N
MW345.36 g/mol
LogP4.66
Rot. Bonds1

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

tert-butyl 2-ethyl-4-hydroxy-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 11198754) has the molecular formula C17H22F3NO3 and a molecular weight of 345.36 g/mol. Its IUPAC name is tert-butyl 2-ethyl-4-hydroxy-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-ethyl-4-hydroxy-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID11198754
Molecular FormulaC17H22F3NO3
Molecular Weight345.36 g/mol
Exact Mass345.16
IUPAC Nametert-butyl 2-ethyl-4-hydroxy-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCC1CC(O)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H22F3NO3/c1-5-11-9-14(22)12-8-10(17(18,19)20)6-7-13(12)21(11)15(23)24-16(2,3)4/h6-8,11,14,22H,5,9H2,1-4H3
InChIKeyDZXGOSLAFIELLA-UHFFFAOYSA-N
XLogP4.66
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethyl-4-hydroxy-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 2-ethyl-4-hydroxy-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 11198754) is tert-butyl 2-ethyl-4-hydroxy-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 2-ethyl-4-hydroxy-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 2-ethyl-4-hydroxy-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CCC1CC(O)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-ethyl-4-hydroxy-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is DZXGOSLAFIELLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO3/c1-5-11-9-14(22)12-8-10(17(18,19)20)6-7-13(12)21(11)15(23)24-16(2,3)4/h6-8,11,14,22H,5,9H2,1-4H3.
What are the key properties of tert-butyl 2-ethyl-4-hydroxy-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 2-ethyl-4-hydroxy-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 345.36 g/mol, XLogP of 4.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethyl-4-hydroxy-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 11198754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).