tert-butyl 6-bromo-2-propan-2-yl-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C18H23BrF3NO2 — CID 132589158

IUPACtert-butyl 6-bromo-2-propan-2-yl-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)C1CCc2cc(Br)cc(C(F)(F)F)c2N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23BrF3NO2/c1-10(2)14-7-6-11-8-12(19)9-13(18(20,21)22)15(11)23(14)16(24)25-17(3,4)5/h8-10,14H,6-7H2,1-5H3
InChIKeySIBWYYFPKVNUEM-UHFFFAOYSA-N
MW422.29 g/mol
LogP6.18
Rot. Bonds1

About tert-butyl 6-bromo-2-propan-2-yl-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl 6-bromo-2-propan-2-yl-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 132589158) has the molecular formula C18H23BrF3NO2 and a molecular weight of 422.29 g/mol. Its IUPAC name is tert-butyl 6-bromo-2-propan-2-yl-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-2-propan-2-yl-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID132589158
Molecular FormulaC18H23BrF3NO2
Molecular Weight422.29 g/mol
Exact Mass421.09
IUPAC Nametert-butyl 6-bromo-2-propan-2-yl-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)C1CCc2cc(Br)cc(C(F)(F)F)c2N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23BrF3NO2/c1-10(2)14-7-6-11-8-12(19)9-13(18(20,21)22)15(11)23(14)16(24)25-17(3,4)5/h8-10,14H,6-7H2,1-5H3
InChIKeySIBWYYFPKVNUEM-UHFFFAOYSA-N
XLogP6.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.29
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

tert-butyl 6-bromo-2-(3-methoxyphenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590188
tert-butyl 6-bromo-8-methyl-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589231
tert-butyl 6-bromo-2-cyclopropyl-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589432
benzyl 6-bromo-2-(2-methylpropyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589235
tert-butyl 7-bromo-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589404
tert-butyl 8-bromo-5-methyl-6-(trifluoromethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 67182325
tert-butyl 8-bromo-2-cyclopropyl-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589462
tert-butyl 5-bromo-7-methyl-2,3-dihydroindole-1-carboxylate
CID 153360716
tert-butyl 6-bromo-2-tert-butyl-7-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589564
tert-butyl (2R)-6-fluoro-2,8-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 125183597
tert-butyl 6-bromo-7-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589285
tert-butyl 7-bromo-5-fluoro-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589221

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-2-propan-2-yl-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 6-bromo-2-propan-2-yl-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 132589158) is tert-butyl 6-bromo-2-propan-2-yl-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-2-propan-2-yl-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-2-propan-2-yl-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CC(C)C1CCc2cc(Br)cc(C(F)(F)F)c2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-bromo-2-propan-2-yl-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is SIBWYYFPKVNUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrF3NO2/c1-10(2)14-7-6-11-8-12(19)9-13(18(20,21)22)15(11)23(14)16(24)25-17(3,4)5/h8-10,14H,6-7H2,1-5H3.
What are the key properties of tert-butyl 6-bromo-2-propan-2-yl-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 6-bromo-2-propan-2-yl-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 422.29 g/mol, XLogP of 6.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-2-propan-2-yl-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 132589158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).