ethyl 1-(2-bromoethyl)-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate

C15H13BrF3NO3 — CID 14774106

IUPACethyl 1-(2-bromoethyl)-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CCBr)c2c(F)c(F)c(F)c(C)c2c1=O
InChIInChI=1S/C15H13BrF3NO3/c1-3-23-15(22)8-6-20(5-4-16)13-9(14(8)21)7(2)10(17)11(18)12(13)19/h6H,3-5H2,1-2H3
InChIKeyGLTTTXNKWRCTPH-UHFFFAOYSA-N
MW392.17 g/mol
LogP3.30
Rot. Bonds4

About ethyl 1-(2-bromoethyl)-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate

ethyl 1-(2-bromoethyl)-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate (PubChem CID 14774106) has the molecular formula C15H13BrF3NO3 and a molecular weight of 392.17 g/mol. Its IUPAC name is ethyl 1-(2-bromoethyl)-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-bromoethyl)-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate
PubChem CID14774106
Molecular FormulaC15H13BrF3NO3
Molecular Weight392.17 g/mol
Exact Mass391.00
IUPAC Nameethyl 1-(2-bromoethyl)-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CCBr)c2c(F)c(F)c(F)c(C)c2c1=O
InChIInChI=1S/C15H13BrF3NO3/c1-3-23-15(22)8-6-20(5-4-16)13-9(14(8)21)7(2)10(17)11(18)12(13)19/h6H,3-5H2,1-2H3
InChIKeyGLTTTXNKWRCTPH-UHFFFAOYSA-N
XLogP3.30
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.17
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate
CID 14651269
ethyl 1-ethenyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate
CID 14651281
ethyl 5,6,7-trifluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate
CID 167361002
ethyl 5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate
CID 67771319
ethyl 5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 14127986
(1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70354424
ethyl 1-(2,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinoline-3-carboxylate
CID 15070037
ethyl 1-cyclopropyl-5-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 23359004
diethyl 1-cyclopropyl-5,7,8-trifluoro-4-oxoquinoline-3,6-dicarboxylate
CID 10524013
ethyl 6,7,8-trifluoro-1-(methylcarbamoyl)-4-oxoquinoline-3-carboxylate
CID 141456927
ethyl 5,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate
CID 68559575
ethyl 1-[(4-bromophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 10765548

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-bromoethyl)-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-(2-bromoethyl)-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate (CID 14774106) is ethyl 1-(2-bromoethyl)-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-bromoethyl)-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-(2-bromoethyl)-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(CCBr)c2c(F)c(F)c(F)c(C)c2c1=O.
What is the InChIKey of ethyl 1-(2-bromoethyl)-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate?
The InChIKey is GLTTTXNKWRCTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3NO3/c1-3-23-15(22)8-6-20(5-4-16)13-9(14(8)21)7(2)10(17)11(18)12(13)19/h6H,3-5H2,1-2H3.
What are the key properties of ethyl 1-(2-bromoethyl)-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate?
ethyl 1-(2-bromoethyl)-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate has a molecular weight of 392.17 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-bromoethyl)-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 14774106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).