methyl 4-bromo-6-(trifluoromethoxy)quinoline-3-carboxylate

C12H7BrF3NO3 — CID 102614396

IUPACmethyl 4-bromo-6-(trifluoromethoxy)quinoline-3-carboxylate
SMILESCOC(=O)c1cnc2ccc(OC(F)(F)F)cc2c1Br
InChIInChI=1S/C12H7BrF3NO3/c1-19-11(18)8-5-17-9-3-2-6(20-12(14,15)16)4-7(9)10(8)13/h2-5H,1H3
InChIKeyMBOAUPXMHIRHJG-UHFFFAOYSA-N
MW350.09 g/mol
LogP3.68
Rot. Bonds2

About methyl 4-bromo-6-(trifluoromethoxy)quinoline-3-carboxylate

methyl 4-bromo-6-(trifluoromethoxy)quinoline-3-carboxylate (PubChem CID 102614396) has the molecular formula C12H7BrF3NO3 and a molecular weight of 350.09 g/mol. Its IUPAC name is methyl 4-bromo-6-(trifluoromethoxy)quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-6-(trifluoromethoxy)quinoline-3-carboxylate
PubChem CID102614396
Molecular FormulaC12H7BrF3NO3
Molecular Weight350.09 g/mol
Exact Mass348.96
IUPAC Namemethyl 4-bromo-6-(trifluoromethoxy)quinoline-3-carboxylate
SMILESCOC(=O)c1cnc2ccc(OC(F)(F)F)cc2c1Br
InChIInChI=1S/C12H7BrF3NO3/c1-19-11(18)8-5-17-9-3-2-6(20-12(14,15)16)4-7(9)10(8)13/h2-5H,1H3
InChIKeyMBOAUPXMHIRHJG-UHFFFAOYSA-N
XLogP3.68
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.09
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-bromo-6-iodoquinoline-3-carboxylate
CID 102614458
methyl 4-bromo-6,7-dimethoxyquinoline-3-carboxylate
CID 102614409
methyl 7-(trifluoromethoxy)quinoline-4-carboxylate
CID 53418982
4-bromo-6-methoxyquinoline-3-carboxylic acid;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate
CID 68806216
methyl 2-sulfanyl-4-(trifluoromethoxy)benzoate
CID 170999373
N-hydroxy-2-methyl-6-(trifluoromethoxy)quinoline-4-carboxamide
CID 82574511
methyl 2-[2-methyl-5-(trifluoromethoxy)indazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylate
CID 137014405
methyl 2-propan-2-yl-5-(trifluoromethoxy)benzoate
CID 18925610
methyl 4,7-dibromo-1,5-naphthyridine-3-carboxylate
CID 102941566
methyl 2-propoxy-4-(trifluoromethoxy)benzoate
CID 162583007
methyl 6-(1,3-difluoropropan-2-yloxy)quinoline-4-carboxylate
CID 170633382
methyl 2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyridine-3-carboxylate
CID 134633979

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-6-(trifluoromethoxy)quinoline-3-carboxylate?
The IUPAC name of methyl 4-bromo-6-(trifluoromethoxy)quinoline-3-carboxylate (CID 102614396) is methyl 4-bromo-6-(trifluoromethoxy)quinoline-3-carboxylate.
What is the SMILES notation for methyl 4-bromo-6-(trifluoromethoxy)quinoline-3-carboxylate?
The canonical SMILES for methyl 4-bromo-6-(trifluoromethoxy)quinoline-3-carboxylate is COC(=O)c1cnc2ccc(OC(F)(F)F)cc2c1Br.
What is the InChIKey of methyl 4-bromo-6-(trifluoromethoxy)quinoline-3-carboxylate?
The InChIKey is MBOAUPXMHIRHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF3NO3/c1-19-11(18)8-5-17-9-3-2-6(20-12(14,15)16)4-7(9)10(8)13/h2-5H,1H3.
What are the key properties of methyl 4-bromo-6-(trifluoromethoxy)quinoline-3-carboxylate?
methyl 4-bromo-6-(trifluoromethoxy)quinoline-3-carboxylate has a molecular weight of 350.09 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-6-(trifluoromethoxy)quinoline-3-carboxylate is sourced from PubChem (CID 102614396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).