methyl 4-bromo-8-(2,2,2-trifluoroethoxy)quinoline-3-carboxylate

C13H9BrF3NO3 — CID 102614343

IUPACmethyl 4-bromo-8-(2,2,2-trifluoroethoxy)quinoline-3-carboxylate
SMILESCOC(=O)c1cnc2c(OCC(F)(F)F)cccc2c1Br
InChIInChI=1S/C13H9BrF3NO3/c1-20-12(19)8-5-18-11-7(10(8)14)3-2-4-9(11)21-6-13(15,16)17/h2-5H,6H2,1H3
InChIKeyYVCQKAOWBXNOGV-UHFFFAOYSA-N
MW364.12 g/mol
LogP3.72
Rot. Bonds3

About methyl 4-bromo-8-(2,2,2-trifluoroethoxy)quinoline-3-carboxylate

methyl 4-bromo-8-(2,2,2-trifluoroethoxy)quinoline-3-carboxylate (PubChem CID 102614343) has the molecular formula C13H9BrF3NO3 and a molecular weight of 364.12 g/mol. Its IUPAC name is methyl 4-bromo-8-(2,2,2-trifluoroethoxy)quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-8-(2,2,2-trifluoroethoxy)quinoline-3-carboxylate
PubChem CID102614343
Molecular FormulaC13H9BrF3NO3
Molecular Weight364.12 g/mol
Exact Mass362.97
IUPAC Namemethyl 4-bromo-8-(2,2,2-trifluoroethoxy)quinoline-3-carboxylate
SMILESCOC(=O)c1cnc2c(OCC(F)(F)F)cccc2c1Br
InChIInChI=1S/C13H9BrF3NO3/c1-20-12(19)8-5-18-11-7(10(8)14)3-2-4-9(11)21-6-13(15,16)17/h2-5H,6H2,1H3
InChIKeyYVCQKAOWBXNOGV-UHFFFAOYSA-N
XLogP3.72
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.12
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-8-(2,2,2-trifluoroethoxy)quinoline-3-carboxylate?
The IUPAC name of methyl 4-bromo-8-(2,2,2-trifluoroethoxy)quinoline-3-carboxylate (CID 102614343) is methyl 4-bromo-8-(2,2,2-trifluoroethoxy)quinoline-3-carboxylate.
What is the SMILES notation for methyl 4-bromo-8-(2,2,2-trifluoroethoxy)quinoline-3-carboxylate?
The canonical SMILES for methyl 4-bromo-8-(2,2,2-trifluoroethoxy)quinoline-3-carboxylate is COC(=O)c1cnc2c(OCC(F)(F)F)cccc2c1Br.
What is the InChIKey of methyl 4-bromo-8-(2,2,2-trifluoroethoxy)quinoline-3-carboxylate?
The InChIKey is YVCQKAOWBXNOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3NO3/c1-20-12(19)8-5-18-11-7(10(8)14)3-2-4-9(11)21-6-13(15,16)17/h2-5H,6H2,1H3.
What are the key properties of methyl 4-bromo-8-(2,2,2-trifluoroethoxy)quinoline-3-carboxylate?
methyl 4-bromo-8-(2,2,2-trifluoroethoxy)quinoline-3-carboxylate has a molecular weight of 364.12 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-8-(2,2,2-trifluoroethoxy)quinoline-3-carboxylate is sourced from PubChem (CID 102614343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).