benzyl 6-bromo-2-(3-chlorophenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C24H18BrClF3NO2 — CID 132590177

IUPACbenzyl 6-bromo-2-(3-chlorophenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESO=C(OCc1ccccc1)N1c2c(cc(Br)cc2C(F)(F)F)CCC1c1cccc(Cl)c1
InChIInChI=1S/C24H18BrClF3NO2/c25-18-11-17-9-10-21(16-7-4-8-19(26)12-16)30(22(17)20(13-18)24(27,28)29)23(31)32-14-15-5-2-1-3-6-15/h1-8,11-13,21H,9-10,14H2
InChIKeyCMUNDZAJLOWNHI-UHFFFAOYSA-N
MW524.76 g/mol
LogP7.95
Rot. Bonds3

About benzyl 6-bromo-2-(3-chlorophenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

benzyl 6-bromo-2-(3-chlorophenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 132590177) has the molecular formula C24H18BrClF3NO2 and a molecular weight of 524.76 g/mol. Its IUPAC name is benzyl 6-bromo-2-(3-chlorophenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namebenzyl 6-bromo-2-(3-chlorophenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID132590177
Molecular FormulaC24H18BrClF3NO2
Molecular Weight524.76 g/mol
Exact Mass523.02
IUPAC Namebenzyl 6-bromo-2-(3-chlorophenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESO=C(OCc1ccccc1)N1c2c(cc(Br)cc2C(F)(F)F)CCC1c1cccc(Cl)c1
InChIInChI=1S/C24H18BrClF3NO2/c25-18-11-17-9-10-21(16-7-4-8-19(26)12-16)30(22(17)20(13-18)24(27,28)29)23(31)32-14-15-5-2-1-3-6-15/h1-8,11-13,21H,9-10,14H2
InChIKeyCMUNDZAJLOWNHI-UHFFFAOYSA-N
XLogP7.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.76
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 8-bromo-2-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590126
benzyl 6-bromo-2-(2-methylpropyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589235
benzyl 6-bromo-2-(4-fluorophenyl)-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590063
benzyl 8-bromo-2-(3-fluorophenyl)-6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590024
benzyl 7-bromo-2-(4-chlorophenyl)-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590252
benzyl 8-bromo-2-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589940
benzyl 8-bromo-6-chloro-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589332
benzyl 6-bromo-7-fluoro-2-(4-fluorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590041
benzyl 6-bromo-2-ethyl-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589380
(2R)-6-bromo-1-phenylmethoxycarbonyl-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 154803661
benzyl 7-bromo-2-(2-chlorophenyl)-6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590302
benzyl 7-bromo-6-fluoro-2-(2-fluorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590308

Frequently Asked Questions

What is the IUPAC name of benzyl 6-bromo-2-(3-chlorophenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of benzyl 6-bromo-2-(3-chlorophenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 132590177) is benzyl 6-bromo-2-(3-chlorophenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for benzyl 6-bromo-2-(3-chlorophenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for benzyl 6-bromo-2-(3-chlorophenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is O=C(OCc1ccccc1)N1c2c(cc(Br)cc2C(F)(F)F)CCC1c1cccc(Cl)c1.
What is the InChIKey of benzyl 6-bromo-2-(3-chlorophenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is CMUNDZAJLOWNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrClF3NO2/c25-18-11-17-9-10-21(16-7-4-8-19(26)12-16)30(22(17)20(13-18)24(27,28)29)23(31)32-14-15-5-2-1-3-6-15/h1-8,11-13,21H,9-10,14H2.
What are the key properties of benzyl 6-bromo-2-(3-chlorophenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
benzyl 6-bromo-2-(3-chlorophenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 524.76 g/mol, XLogP of 7.95, 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-(3-chlorophenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 132590177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).