tert-butyl 6-bromo-2-(3-methoxyphenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C22H23BrF3NO3 — CID 132590188

IUPACtert-butyl 6-bromo-2-(3-methoxyphenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOc1cccc(C2CCc3cc(Br)cc(C(F)(F)F)c3N2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H23BrF3NO3/c1-21(2,3)30-20(28)27-18(13-6-5-7-16(11-13)29-4)9-8-14-10-15(23)12-17(19(14)27)22(24,25)26/h5-7,10-12,18H,8-9H2,1-4H3
InChIKeyGWSWQYXLPKXMLL-UHFFFAOYSA-N
MW486.33 g/mol
LogP6.91
Rot. Bonds2

About tert-butyl 6-bromo-2-(3-methoxyphenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl 6-bromo-2-(3-methoxyphenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 132590188) has the molecular formula C22H23BrF3NO3 and a molecular weight of 486.33 g/mol. Its IUPAC name is tert-butyl 6-bromo-2-(3-methoxyphenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-2-(3-methoxyphenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID132590188
Molecular FormulaC22H23BrF3NO3
Molecular Weight486.33 g/mol
Exact Mass485.08
IUPAC Nametert-butyl 6-bromo-2-(3-methoxyphenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOc1cccc(C2CCc3cc(Br)cc(C(F)(F)F)c3N2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H23BrF3NO3/c1-21(2,3)30-20(28)27-18(13-6-5-7-16(11-13)29-4)9-8-14-10-15(23)12-17(19(14)27)22(24,25)26/h5-7,10-12,18H,8-9H2,1-4H3
InChIKeyGWSWQYXLPKXMLL-UHFFFAOYSA-N
XLogP6.91
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.33
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 6-bromo-2-propan-2-yl-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589158
tert-butyl 8-bromo-2-(3-chlorophenyl)-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590125
tert-butyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 15189984
tert-butyl 8-bromo-5,6-difluoro-2-(4-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589855
tert-butyl 6-bromo-7-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590152
tert-butyl 3-(3-methoxyphenyl)azetidine-1-carboxylate
CID 171716686
tert-butyl (2R)-2-(4-methoxyphenyl)-5-oxopyrrolidine-1-carboxylate
CID 24813040
tert-butyl 4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 51325156
benzyl 6-bromo-2-(2-methylpropyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589235
tert-butyl (2S,3S)-3-hydroxy-2-(3-methoxyphenyl)piperidine-1-carboxylate
CID 11381259
N-[1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 46633074
tert-butyl (4S)-4-(3-methoxyphenyl)-3-oxopiperidine-1-carboxylate
CID 95566665

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-2-(3-methoxyphenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 6-bromo-2-(3-methoxyphenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 132590188) is tert-butyl 6-bromo-2-(3-methoxyphenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-2-(3-methoxyphenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-2-(3-methoxyphenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is COc1cccc(C2CCc3cc(Br)cc(C(F)(F)F)c3N2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 6-bromo-2-(3-methoxyphenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is GWSWQYXLPKXMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrF3NO3/c1-21(2,3)30-20(28)27-18(13-6-5-7-16(11-13)29-4)9-8-14-10-15(23)12-17(19(14)27)22(24,25)26/h5-7,10-12,18H,8-9H2,1-4H3.
What are the key properties of tert-butyl 6-bromo-2-(3-methoxyphenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 6-bromo-2-(3-methoxyphenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 486.33 g/mol, XLogP of 6.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-2-(3-methoxyphenyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 132590188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).