tert-butyl 6-bromo-5,8-difluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

C15H18BrF2NO2 — CID 132589276

IUPACtert-butyl 6-bromo-5,8-difluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC1CCc2c(F)c(Br)cc(F)c2N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H18BrF2NO2/c1-8-5-6-9-12(18)10(16)7-11(17)13(9)19(8)14(20)21-15(2,3)4/h7-8H,5-6H2,1-4H3
InChIKeyDOSLGODDMDHTQL-UHFFFAOYSA-N
MW362.21 g/mol
LogP4.80
Rot. Bonds

About tert-butyl 6-bromo-5,8-difluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl 6-bromo-5,8-difluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 132589276) has the molecular formula C15H18BrF2NO2 and a molecular weight of 362.21 g/mol. Its IUPAC name is tert-butyl 6-bromo-5,8-difluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-5,8-difluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID132589276
Molecular FormulaC15H18BrF2NO2
Molecular Weight362.21 g/mol
Exact Mass361.05
IUPAC Nametert-butyl 6-bromo-5,8-difluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC1CCc2c(F)c(Br)cc(F)c2N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H18BrF2NO2/c1-8-5-6-9-12(18)10(16)7-11(17)13(9)19(8)14(20)21-15(2,3)4/h7-8H,5-6H2,1-4H3
InChIKeyDOSLGODDMDHTQL-UHFFFAOYSA-N
XLogP4.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6-bromo-7-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589285
tert-butyl 8-bromo-5,6-difluoro-2-(4-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589855
tert-butyl (2R)-6-fluoro-2,8-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 125183597
tert-butyl 8-bromo-2-methyl-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589325
tert-butyl 6-bromo-2-tert-butyl-7-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589564
tert-butyl 6-bromo-5-chloro-8-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589532
benzyl 6-bromo-2-ethyl-5,8-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589392
tert-butyl 8-bromo-2-cyclopropyl-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589462
tert-butyl 6-bromo-5-chloro-2-(2-fluorophenyl)-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589985
tert-butyl (3R,6R)-3,6-dimethyl-2-oxopiperidine-1-carboxylate
CID 11736302
tert-butyl 7-bromo-5-fluoro-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589221
tert-butyl 5-bromo-2-tert-butyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589546

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-5,8-difluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 6-bromo-5,8-difluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 132589276) is tert-butyl 6-bromo-5,8-difluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-5,8-difluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-5,8-difluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is CC1CCc2c(F)c(Br)cc(F)c2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-bromo-5,8-difluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is DOSLGODDMDHTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF2NO2/c1-8-5-6-9-12(18)10(16)7-11(17)13(9)19(8)14(20)21-15(2,3)4/h7-8H,5-6H2,1-4H3.
What are the key properties of tert-butyl 6-bromo-5,8-difluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 6-bromo-5,8-difluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 362.21 g/mol, XLogP of 4.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-5,8-difluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 132589276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).