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

C20H19BrClF2NO2 — CID 132590125

IUPACtert-butyl 8-bromo-2-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2c(cc(F)c(F)c2Br)CCC1c1cccc(Cl)c1
InChIInChI=1S/C20H19BrClF2NO2/c1-20(2,3)27-19(26)25-15(11-5-4-6-13(22)9-11)8-7-12-10-14(23)17(24)16(21)18(12)25/h4-6,9-10,15H,7-8H2,1-3H3
InChIKeySHJDOJGUIPBJNR-UHFFFAOYSA-N
MW458.73 g/mol
LogP6.81
Rot. Bonds1

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

tert-butyl 8-bromo-2-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 132590125) has the molecular formula C20H19BrClF2NO2 and a molecular weight of 458.73 g/mol. Its IUPAC name is tert-butyl 8-bromo-2-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-bromo-2-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID132590125
Molecular FormulaC20H19BrClF2NO2
Molecular Weight458.73 g/mol
Exact Mass457.03
IUPAC Nametert-butyl 8-bromo-2-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2c(cc(F)c(F)c2Br)CCC1c1cccc(Cl)c1
InChIInChI=1S/C20H19BrClF2NO2/c1-20(2,3)27-19(26)25-15(11-5-4-6-13(22)9-11)8-7-12-10-14(23)17(24)16(21)18(12)25/h4-6,9-10,15H,7-8H2,1-3H3
InChIKeySHJDOJGUIPBJNR-UHFFFAOYSA-N
XLogP6.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.73
LogP ≤ 56.81
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-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Related Compounds

benzyl 8-bromo-2-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590126
tert-butyl 8-bromo-2-cyclopropyl-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589462
tert-butyl 6-bromo-2-(3-methoxyphenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590188
tert-butyl 5-bromo-2-(4-chlorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589730
tert-butyl 8-bromo-5,6-difluoro-2-(4-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589855
benzyl 6-bromo-2-(3-chlorophenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590177
tert-butyl 6-bromo-5-chloro-2-(2-fluorophenyl)-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589985
tert-butyl 8-bromo-2-(2-chlorophenyl)-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590005
tert-butyl (2S)-2-(2-bromo-4-chlorophenyl)pyrrolidine-1-carboxylate
CID 124634924
tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 86332501
tert-butyl (2R,3R)-3-amino-2-(3-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671026
tert-butyl 6-bromo-7-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589285

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-bromo-2-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 8-bromo-2-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate (CID 132590125) is tert-butyl 8-bromo-2-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 8-bromo-2-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 8-bromo-2-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate is CC(C)(C)OC(=O)N1c2c(cc(F)c(F)c2Br)CCC1c1cccc(Cl)c1.
What is the InChIKey of tert-butyl 8-bromo-2-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is SHJDOJGUIPBJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClF2NO2/c1-20(2,3)27-19(26)25-15(11-5-4-6-13(22)9-11)8-7-12-10-14(23)17(24)16(21)18(12)25/h4-6,9-10,15H,7-8H2,1-3H3.
What are the key properties of tert-butyl 8-bromo-2-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 8-bromo-2-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 458.73 g/mol, XLogP of 6.81, 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-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 132590125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).