tert-butyl 8-bromo-2-cyclopropyl-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate

C17H20BrF2NO2 — CID 132589462

IUPACtert-butyl 8-bromo-2-cyclopropyl-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2c(cc(F)c(F)c2Br)CCC1C1CC1
InChIInChI=1S/C17H20BrF2NO2/c1-17(2,3)23-16(22)21-12(9-4-5-9)7-6-10-8-11(19)14(20)13(18)15(10)21/h8-9,12H,4-7H2,1-3H3
InChIKeyIKJOXCLJWROVFG-UHFFFAOYSA-N
MW388.25 g/mol
LogP5.19
Rot. Bonds1

About tert-butyl 8-bromo-2-cyclopropyl-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl 8-bromo-2-cyclopropyl-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 132589462) has the molecular formula C17H20BrF2NO2 and a molecular weight of 388.25 g/mol. Its IUPAC name is tert-butyl 8-bromo-2-cyclopropyl-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-bromo-2-cyclopropyl-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID132589462
Molecular FormulaC17H20BrF2NO2
Molecular Weight388.25 g/mol
Exact Mass387.06
IUPAC Nametert-butyl 8-bromo-2-cyclopropyl-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2c(cc(F)c(F)c2Br)CCC1C1CC1
InChIInChI=1S/C17H20BrF2NO2/c1-17(2,3)23-16(22)21-12(9-4-5-9)7-6-10-8-11(19)14(20)13(18)15(10)21/h8-9,12H,4-7H2,1-3H3
InChIKeyIKJOXCLJWROVFG-UHFFFAOYSA-N
XLogP5.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.25
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze tert-butyl 8-bromo-2-cyclopropyl-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 8-bromo-2-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590125
tert-butyl 6-bromo-2-cyclopropyl-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589432
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 (2R)-6-fluoro-2,8-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 125183597
tert-butyl 6-bromo-5,8-difluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589276
tert-butyl 6-bromo-2-tert-butyl-7-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589564
tert-butyl 6-bromo-2-propan-2-yl-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589158
tert-butyl 2-(4,4-difluorocyclohexyl)-5-oxopyrrolidine-1-carboxylate
CID 146633700
tert-butyl 8-bromo-5,6-difluoro-2-(4-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589855
tert-butyl 8-bromo-2-methyl-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589325
tert-butyl 6-bromo-8-methyl-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589231

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-bromo-2-cyclopropyl-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 8-bromo-2-cyclopropyl-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate (CID 132589462) is tert-butyl 8-bromo-2-cyclopropyl-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 8-bromo-2-cyclopropyl-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 8-bromo-2-cyclopropyl-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate is CC(C)(C)OC(=O)N1c2c(cc(F)c(F)c2Br)CCC1C1CC1.
What is the InChIKey of tert-butyl 8-bromo-2-cyclopropyl-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is IKJOXCLJWROVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrF2NO2/c1-17(2,3)23-16(22)21-12(9-4-5-9)7-6-10-8-11(19)14(20)13(18)15(10)21/h8-9,12H,4-7H2,1-3H3.
What are the key properties of tert-butyl 8-bromo-2-cyclopropyl-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 8-bromo-2-cyclopropyl-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 388.25 g/mol, XLogP of 5.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-bromo-2-cyclopropyl-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 132589462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).