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

C22H23BrF3NO2 — CID 132589235

IUPACbenzyl 6-bromo-2-(2-methylpropyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)CC1CCc2cc(Br)cc(C(F)(F)F)c2N1C(=O)OCc1ccccc1
InChIInChI=1S/C22H23BrF3NO2/c1-14(2)10-18-9-8-16-11-17(23)12-19(22(24,25)26)20(16)27(18)21(28)29-13-15-6-4-3-5-7-15/h3-7,11-12,14,18H,8-10,13H2,1-2H3
InChIKeyMFZKOKWAUQWKLY-UHFFFAOYSA-N
MW470.33 g/mol
LogP6.97
Rot. Bonds4

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

benzyl 6-bromo-2-(2-methylpropyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 132589235) has the molecular formula C22H23BrF3NO2 and a molecular weight of 470.33 g/mol. Its IUPAC name is benzyl 6-bromo-2-(2-methylpropyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namebenzyl 6-bromo-2-(2-methylpropyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID132589235
Molecular FormulaC22H23BrF3NO2
Molecular Weight470.33 g/mol
Exact Mass469.09
IUPAC Namebenzyl 6-bromo-2-(2-methylpropyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)CC1CCc2cc(Br)cc(C(F)(F)F)c2N1C(=O)OCc1ccccc1
InChIInChI=1S/C22H23BrF3NO2/c1-14(2)10-18-9-8-16-11-17(23)12-19(22(24,25)26)20(16)27(18)21(28)29-13-15-6-4-3-5-7-15/h3-7,11-12,14,18H,8-10,13H2,1-2H3
InChIKeyMFZKOKWAUQWKLY-UHFFFAOYSA-N
XLogP6.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.33
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 6-bromo-2-(3-chlorophenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590177
benzyl 6-bromo-2-ethyl-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589380
benzyl 6-bromo-7-methoxy-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589238
tert-butyl 6-bromo-8-methyl-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589231
benzyl 6-bromo-2-(4-fluorophenyl)-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590063
benzyl 8-bromo-6-chloro-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589332
(2R)-6-bromo-1-phenylmethoxycarbonyl-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 154803661
benzyl 7-bromo-2-ethyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589359
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
benzyl 6-bromo-2-ethyl-5,8-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589392
benzyl 7-bromo-5-fluoro-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589509
benzyl 2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 141123853

Frequently Asked Questions

What is the IUPAC name of benzyl 6-bromo-2-(2-methylpropyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of benzyl 6-bromo-2-(2-methylpropyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 132589235) is benzyl 6-bromo-2-(2-methylpropyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for benzyl 6-bromo-2-(2-methylpropyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for benzyl 6-bromo-2-(2-methylpropyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CC(C)CC1CCc2cc(Br)cc(C(F)(F)F)c2N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 6-bromo-2-(2-methylpropyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is MFZKOKWAUQWKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrF3NO2/c1-14(2)10-18-9-8-16-11-17(23)12-19(22(24,25)26)20(16)27(18)21(28)29-13-15-6-4-3-5-7-15/h3-7,11-12,14,18H,8-10,13H2,1-2H3.
What are the key properties of benzyl 6-bromo-2-(2-methylpropyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
benzyl 6-bromo-2-(2-methylpropyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 470.33 g/mol, XLogP of 6.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-bromo-2-(2-methylpropyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 132589235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).