methyl 8-bromo-2-(trifluoromethyl)quinoline-4-carboxylate

C12H7BrF3NO2 — CID 10892971

IUPACmethyl 8-bromo-2-(trifluoromethyl)quinoline-4-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)nc2c(Br)cccc12
InChIInChI=1S/C12H7BrF3NO2/c1-19-11(18)7-5-9(12(14,15)16)17-10-6(7)3-2-4-8(10)13/h2-5H,1H3
InChIKeyZVAJCAMRFBJTFE-UHFFFAOYSA-N
MW334.09 g/mol
LogP3.80
Rot. Bonds1

About methyl 8-bromo-2-(trifluoromethyl)quinoline-4-carboxylate

methyl 8-bromo-2-(trifluoromethyl)quinoline-4-carboxylate (PubChem CID 10892971) has the molecular formula C12H7BrF3NO2 and a molecular weight of 334.09 g/mol. Its IUPAC name is methyl 8-bromo-2-(trifluoromethyl)quinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 8-bromo-2-(trifluoromethyl)quinoline-4-carboxylate
PubChem CID10892971
Molecular FormulaC12H7BrF3NO2
Molecular Weight334.09 g/mol
Exact Mass332.96
IUPAC Namemethyl 8-bromo-2-(trifluoromethyl)quinoline-4-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)nc2c(Br)cccc12
InChIInChI=1S/C12H7BrF3NO2/c1-19-11(18)7-5-9(12(14,15)16)17-10-6(7)3-2-4-8(10)13/h2-5H,1H3
InChIKeyZVAJCAMRFBJTFE-UHFFFAOYSA-N
XLogP3.80
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.09
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-methoxy-2-(trifluoromethyl)quinoline-4-carbonyl chloride
CID 18002690
methyl 2,6-bis(trifluoromethyl)quinoline-4-carboxylate
CID 125494080
methyl 8-bromo-4-chloroquinoline-2-carboxylate
CID 46739191
methyl 8-bromocinnoline-3-carboxylate
CID 131494996
methyl 8-bromo-4-(methylamino)quinoline-3-carboxylate
CID 102614849
dimethyl 8-chloroquinoline-2,4-dicarboxylate
CID 118171241
methyl 2-(difluoromethyl)-3-fluoro-6-(trifluoromethyl)pyridine-4-carboxylate
CID 133104062
methyl 3-bromonaphthalene-1-carboxylate
CID 11311609
methyl 2-bromo-6-(trifluoromethyl)benzoate
CID 46311085
methyl 8-bromo-3-iodonaphthalene-1-carboxylate
CID 154727057
methyl 2-(trifluoromethyl)pyridine-3-carboxylate;dihydrochloride
CID 141197629
methyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 46311111

Frequently Asked Questions

What is the IUPAC name of methyl 8-bromo-2-(trifluoromethyl)quinoline-4-carboxylate?
The IUPAC name of methyl 8-bromo-2-(trifluoromethyl)quinoline-4-carboxylate (CID 10892971) is methyl 8-bromo-2-(trifluoromethyl)quinoline-4-carboxylate.
What is the SMILES notation for methyl 8-bromo-2-(trifluoromethyl)quinoline-4-carboxylate?
The canonical SMILES for methyl 8-bromo-2-(trifluoromethyl)quinoline-4-carboxylate is COC(=O)c1cc(C(F)(F)F)nc2c(Br)cccc12.
What is the InChIKey of methyl 8-bromo-2-(trifluoromethyl)quinoline-4-carboxylate?
The InChIKey is ZVAJCAMRFBJTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF3NO2/c1-19-11(18)7-5-9(12(14,15)16)17-10-6(7)3-2-4-8(10)13/h2-5H,1H3.
What are the key properties of methyl 8-bromo-2-(trifluoromethyl)quinoline-4-carboxylate?
methyl 8-bromo-2-(trifluoromethyl)quinoline-4-carboxylate has a molecular weight of 334.09 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-bromo-2-(trifluoromethyl)quinoline-4-carboxylate is sourced from PubChem (CID 10892971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).