tert-butyl 6-bromo-5-chloro-8-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C16H18BrClF3NO3 — CID 132589532

IUPACtert-butyl 6-bromo-5-chloro-8-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOc1cc(Br)c(Cl)c2c1N(C(=O)OC(C)(C)C)C(C(F)(F)F)CC2
InChIInChI=1S/C16H18BrClF3NO3/c1-15(2,3)25-14(23)22-11(16(19,20)21)6-5-8-12(18)9(17)7-10(24-4)13(8)22/h7,11H,5-6H2,1-4H3
InChIKeyBCRNRRGKAXVIRM-UHFFFAOYSA-N
MW444.68 g/mol
LogP5.73
Rot. Bonds1

About tert-butyl 6-bromo-5-chloro-8-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl 6-bromo-5-chloro-8-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 132589532) has the molecular formula C16H18BrClF3NO3 and a molecular weight of 444.68 g/mol. Its IUPAC name is tert-butyl 6-bromo-5-chloro-8-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-5-chloro-8-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID132589532
Molecular FormulaC16H18BrClF3NO3
Molecular Weight444.68 g/mol
Exact Mass443.01
IUPAC Nametert-butyl 6-bromo-5-chloro-8-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOc1cc(Br)c(Cl)c2c1N(C(=O)OC(C)(C)C)C(C(F)(F)F)CC2
InChIInChI=1S/C16H18BrClF3NO3/c1-15(2,3)25-14(23)22-11(16(19,20)21)6-5-8-12(18)9(17)7-10(24-4)13(8)22/h7,11H,5-6H2,1-4H3
InChIKeyBCRNRRGKAXVIRM-UHFFFAOYSA-N
XLogP5.73
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.68
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 6-bromo-5-chloro-8-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Related Compounds

tert-butyl 6-bromo-5-chloro-2-(2-fluorophenyl)-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589985
tert-butyl 7-bromo-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589404
tert-butyl 6-bromo-5,8-difluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589276
benzyl 6-bromo-5-chloro-2-(2-chlorophenyl)-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589979
tert-butyl 8-bromo-5,6-difluoro-2-(4-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589855
tert-butyl 5-bromo-2-tert-butyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589546
tert-butyl 6-bromo-2-tert-butyl-7-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589564
tert-butyl 5-bromo-2-(4-chlorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589730
tert-butyl 6-bromo-7-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590152
tert-butyl 7-bromo-6-chloro-2-cyclopropyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589459
tert-butyl 6-bromo-7-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589285
tert-butyl 6-bromo-2-propan-2-yl-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589158

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-5-chloro-8-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 6-bromo-5-chloro-8-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 132589532) is tert-butyl 6-bromo-5-chloro-8-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-5-chloro-8-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-5-chloro-8-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is COc1cc(Br)c(Cl)c2c1N(C(=O)OC(C)(C)C)C(C(F)(F)F)CC2.
What is the InChIKey of tert-butyl 6-bromo-5-chloro-8-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is BCRNRRGKAXVIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrClF3NO3/c1-15(2,3)25-14(23)22-11(16(19,20)21)6-5-8-12(18)9(17)7-10(24-4)13(8)22/h7,11H,5-6H2,1-4H3.
What are the key properties of tert-butyl 6-bromo-5-chloro-8-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 6-bromo-5-chloro-8-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 444.68 g/mol, XLogP of 5.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-5-chloro-8-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 132589532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).