benzyl 6-bromo-2-ethyl-5,8-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate

C19H18BrF2NO2 — CID 132589392

IUPACbenzyl 6-bromo-2-ethyl-5,8-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCC1CCc2c(F)c(Br)cc(F)c2N1C(=O)OCc1ccccc1
InChIInChI=1S/C19H18BrF2NO2/c1-2-13-8-9-14-17(22)15(20)10-16(21)18(14)23(13)19(24)25-11-12-6-4-3-5-7-12/h3-7,10,13H,2,8-9,11H2,1H3
InChIKeyPWKPVLBATWVUSD-UHFFFAOYSA-N
MW410.26 g/mol
LogP5.60
Rot. Bonds3

About benzyl 6-bromo-2-ethyl-5,8-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate

benzyl 6-bromo-2-ethyl-5,8-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 132589392) has the molecular formula C19H18BrF2NO2 and a molecular weight of 410.26 g/mol. Its IUPAC name is benzyl 6-bromo-2-ethyl-5,8-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namebenzyl 6-bromo-2-ethyl-5,8-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID132589392
Molecular FormulaC19H18BrF2NO2
Molecular Weight410.26 g/mol
Exact Mass409.05
IUPAC Namebenzyl 6-bromo-2-ethyl-5,8-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCC1CCc2c(F)c(Br)cc(F)c2N1C(=O)OCc1ccccc1
InChIInChI=1S/C19H18BrF2NO2/c1-2-13-8-9-14-17(22)15(20)10-16(21)18(14)23(13)19(24)25-11-12-6-4-3-5-7-12/h3-7,10,13H,2,8-9,11H2,1H3
InChIKeyPWKPVLBATWVUSD-UHFFFAOYSA-N
XLogP5.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.26
LogP ≤ 55.60
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

benzyl 7-bromo-2-ethyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589359
benzyl 8-bromo-6-chloro-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589332
benzyl 6-bromo-2-ethyl-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589380
benzyl 7-bromo-5-fluoro-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589509
benzyl 6-bromo-2-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590117
benzyl 6-bromo-2-(2-methylpropyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589235
benzyl 7-bromo-6-fluoro-2-(2-fluorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590308
benzyl 6-bromo-5-chloro-2-(2-chlorophenyl)-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589979
benzyl 6-bromo-7-fluoro-2-(4-fluorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590041
benzyl 7-bromo-2-(2-chlorophenyl)-6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590302
benzyl 6-bromo-7-methoxy-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589238
benzyl 8-bromo-2-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590126

Frequently Asked Questions

What is the IUPAC name of benzyl 6-bromo-2-ethyl-5,8-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of benzyl 6-bromo-2-ethyl-5,8-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate (CID 132589392) is benzyl 6-bromo-2-ethyl-5,8-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for benzyl 6-bromo-2-ethyl-5,8-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for benzyl 6-bromo-2-ethyl-5,8-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate is CCC1CCc2c(F)c(Br)cc(F)c2N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 6-bromo-2-ethyl-5,8-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is PWKPVLBATWVUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrF2NO2/c1-2-13-8-9-14-17(22)15(20)10-16(21)18(14)23(13)19(24)25-11-12-6-4-3-5-7-12/h3-7,10,13H,2,8-9,11H2,1H3.
What are the key properties of benzyl 6-bromo-2-ethyl-5,8-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate?
benzyl 6-bromo-2-ethyl-5,8-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 410.26 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-bromo-2-ethyl-5,8-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 132589392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).