ethyl 4-bromo-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylate

C18H11BrF3NO2 — CID 156881977

IUPACethyl 4-bromo-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(-c3cc(F)cc(F)c3F)cccc2c1Br
InChIInChI=1S/C18H11BrF3NO2/c1-2-25-18(24)13-8-23-17-10(4-3-5-11(17)15(13)19)12-6-9(20)7-14(21)16(12)22/h3-8H,2H2,1H3
InChIKeyPBDUNYANVRJICK-UHFFFAOYSA-N
MW410.19 g/mol
LogP5.26
Rot. Bonds3

About ethyl 4-bromo-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylate

ethyl 4-bromo-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylate (PubChem CID 156881977) has the molecular formula C18H11BrF3NO2 and a molecular weight of 410.19 g/mol. Its IUPAC name is ethyl 4-bromo-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylate
PubChem CID156881977
Molecular FormulaC18H11BrF3NO2
Molecular Weight410.19 g/mol
Exact Mass408.99
IUPAC Nameethyl 4-bromo-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(-c3cc(F)cc(F)c3F)cccc2c1Br
InChIInChI=1S/C18H11BrF3NO2/c1-2-25-18(24)13-8-23-17-10(4-3-5-11(17)15(13)19)12-6-9(20)7-14(21)16(12)22/h3-8H,2H2,1H3
InChIKeyPBDUNYANVRJICK-UHFFFAOYSA-N
XLogP5.26
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.19
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-bromo-8-chloroquinoline-3-carboxylate
CID 17040074
ethyl 4-bromo-8-(4-isocyanophenyl)quinoline-3-carboxylate
CID 140791884
ethyl 4-(dimethylamino)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylate
CID 156881974
ethane;ethyl 3-methyl-7-(2,3,5-trifluorophenyl)-1H-indole-2-carboxylate
CID 163367153
ethyl 6,8-difluoro-4-(3-methylanilino)quinoline-3-carboxylate
CID 23239653
ethyl 4-chloro-8-phenylquinoline-3-carboxylate
CID 18549723
ethyl 4,8-dichloroquinoline-3-carboxylate
CID 728974
ethyl 4-amino-6-fluoro-8-methylquinoline-3-carboxylate
CID 54773005
ethyl 5-bromo-4-chloro-6,8-difluoroquinoline-3-carboxylate
CID 102854004
1-methyl-6-(2,3,5-trifluorophenyl)pyrrolo[3,2-c]quinolin-3-ol
CID 156882057
ethyl 6,8-difluoro-4-(propylamino)quinoline-3-carboxylate
CID 63486440
N-(3,4-dihydro-2H-chromen-4-yl)-4-(methoxymethyl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide
CID 134511483

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 4-bromo-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylate (CID 156881977) is ethyl 4-bromo-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-bromo-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-bromo-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylate is CCOC(=O)c1cnc2c(-c3cc(F)cc(F)c3F)cccc2c1Br.
What is the InChIKey of ethyl 4-bromo-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylate?
The InChIKey is PBDUNYANVRJICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrF3NO2/c1-2-25-18(24)13-8-23-17-10(4-3-5-11(17)15(13)19)12-6-9(20)7-14(21)16(12)22/h3-8H,2H2,1H3.
What are the key properties of ethyl 4-bromo-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylate?
ethyl 4-bromo-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylate has a molecular weight of 410.19 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylate is sourced from PubChem (CID 156881977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).