methyl 2,6-bis(trifluoromethyl)quinoline-4-carboxylate

C13H7F6NO2 — CID 125494080

IUPACmethyl 2,6-bis(trifluoromethyl)quinoline-4-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)nc2ccc(C(F)(F)F)cc12
InChIInChI=1S/C13H7F6NO2/c1-22-11(21)8-5-10(13(17,18)19)20-9-3-2-6(4-7(8)9)12(14,15)16/h2-5H,1H3
InChIKeyMLPXDYFNVHDXTF-UHFFFAOYSA-N
MW323.19 g/mol
LogP4.06
Rot. Bonds1

About methyl 2,6-bis(trifluoromethyl)quinoline-4-carboxylate

methyl 2,6-bis(trifluoromethyl)quinoline-4-carboxylate (PubChem CID 125494080) has the molecular formula C13H7F6NO2 and a molecular weight of 323.19 g/mol. Its IUPAC name is methyl 2,6-bis(trifluoromethyl)quinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2,6-bis(trifluoromethyl)quinoline-4-carboxylate
PubChem CID125494080
Molecular FormulaC13H7F6NO2
Molecular Weight323.19 g/mol
Exact Mass323.04
IUPAC Namemethyl 2,6-bis(trifluoromethyl)quinoline-4-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)nc2ccc(C(F)(F)F)cc12
InChIInChI=1S/C13H7F6NO2/c1-22-11(21)8-5-10(13(17,18)19)20-9-3-2-6(4-7(8)9)12(14,15)16/h2-5H,1H3
InChIKeyMLPXDYFNVHDXTF-UHFFFAOYSA-N
XLogP4.06
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-bis(trifluoromethyl)quinoline-4-carboxamide
CID 97054560
methyl 2-[4-(4-propan-2-yloxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylate
CID 170148709
methyl 6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 151693176
methyl 8-bromo-2-(trifluoromethyl)quinoline-4-carboxylate
CID 10892971
methyl 6-(trifluoromethyl)quinoline-2-carboxylate
CID 82245392
N-hydroxy-2-methyl-6-(trifluoromethyl)quinoline-4-carboxamide
CID 82574503
methyl 4-oxo-6-(trifluoromethyl)-1H-quinoline-3-carboxylate
CID 115050494
methyl 2-methoxy-4-(trifluoromethyl)benzoate
CID 24728010
methyl 3-fluoro-2-methoxy-5-(trifluoromethyl)benzoate
CID 164890888
methyl 2-methyl-3-[2-methyl-6-(trifluoromethyl)benzimidazol-1-yl]benzoate
CID 67129079
4-phenyl-2,6-bis(trifluoromethyl)quinoline
CID 135018944
methyl 2-chloro-6-fluoroquinoline-4-carboxylate
CID 50742482

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-bis(trifluoromethyl)quinoline-4-carboxylate?
The IUPAC name of methyl 2,6-bis(trifluoromethyl)quinoline-4-carboxylate (CID 125494080) is methyl 2,6-bis(trifluoromethyl)quinoline-4-carboxylate.
What is the SMILES notation for methyl 2,6-bis(trifluoromethyl)quinoline-4-carboxylate?
The canonical SMILES for methyl 2,6-bis(trifluoromethyl)quinoline-4-carboxylate is COC(=O)c1cc(C(F)(F)F)nc2ccc(C(F)(F)F)cc12.
What is the InChIKey of methyl 2,6-bis(trifluoromethyl)quinoline-4-carboxylate?
The InChIKey is MLPXDYFNVHDXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F6NO2/c1-22-11(21)8-5-10(13(17,18)19)20-9-3-2-6(4-7(8)9)12(14,15)16/h2-5H,1H3.
What are the key properties of methyl 2,6-bis(trifluoromethyl)quinoline-4-carboxylate?
methyl 2,6-bis(trifluoromethyl)quinoline-4-carboxylate has a molecular weight of 323.19 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-bis(trifluoromethyl)quinoline-4-carboxylate is sourced from PubChem (CID 125494080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).