methyl 6-(trifluoromethyl)quinoline-2-carboxylate

C12H8F3NO2 — CID 82245392

IUPACmethyl 6-(trifluoromethyl)quinoline-2-carboxylate
SMILESCOC(=O)c1ccc2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C12H8F3NO2/c1-18-11(17)10-4-2-7-6-8(12(13,14)15)3-5-9(7)16-10/h2-6H,1H3
InChIKeyGCBCJIHXDYYLND-UHFFFAOYSA-N
MW255.19 g/mol
LogP3.04
Rot. Bonds1

About methyl 6-(trifluoromethyl)quinoline-2-carboxylate

methyl 6-(trifluoromethyl)quinoline-2-carboxylate (PubChem CID 82245392) has the molecular formula C12H8F3NO2 and a molecular weight of 255.19 g/mol. Its IUPAC name is methyl 6-(trifluoromethyl)quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(trifluoromethyl)quinoline-2-carboxylate
PubChem CID82245392
Molecular FormulaC12H8F3NO2
Molecular Weight255.19 g/mol
Exact Mass255.05
IUPAC Namemethyl 6-(trifluoromethyl)quinoline-2-carboxylate
SMILESCOC(=O)c1ccc2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C12H8F3NO2/c1-18-11(17)10-4-2-7-6-8(12(13,14)15)3-5-9(7)16-10/h2-6H,1H3
InChIKeyGCBCJIHXDYYLND-UHFFFAOYSA-N
XLogP3.04
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.19
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Quinaldic Acid
CID 7124
Neocinchophen
CID 68089
Methyl quinoline-6-carboxylate
CID 736812
Mefloquine carboxylic acid
CID 169721
Methyl 3-isoquinolinecarboxylate
CID 725374
Ethyl 6-fluoro-2-methyl-3-quinolinecarboxylate
CID 663463
9-Acridinecarboxylic acid, methyl ester
CID 21211
2,6-Dimethyl-4-quinolinecarboxylic acid
CID 787722
2-Methylquinoline-6-carboxylic acid
CID 604483
Methyl 2-phenyl-4-quinolinecarboxylate
CID 609693
2-Oxo-2-phenylethyl quinoline-2-carboxylate
CID 1158601
2-Quinolinecarboxylic acid (1-oxo-1-phenylpropan-2-yl) ester
CID 3151561

Frequently Asked Questions

What is the IUPAC name of methyl 6-(trifluoromethyl)quinoline-2-carboxylate?
The IUPAC name of methyl 6-(trifluoromethyl)quinoline-2-carboxylate (CID 82245392) is methyl 6-(trifluoromethyl)quinoline-2-carboxylate.
What is the SMILES notation for methyl 6-(trifluoromethyl)quinoline-2-carboxylate?
The canonical SMILES for methyl 6-(trifluoromethyl)quinoline-2-carboxylate is COC(=O)c1ccc2cc(C(F)(F)F)ccc2n1.
What is the InChIKey of methyl 6-(trifluoromethyl)quinoline-2-carboxylate?
The InChIKey is GCBCJIHXDYYLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO2/c1-18-11(17)10-4-2-7-6-8(12(13,14)15)3-5-9(7)16-10/h2-6H,1H3.
What are the key properties of methyl 6-(trifluoromethyl)quinoline-2-carboxylate?
methyl 6-(trifluoromethyl)quinoline-2-carboxylate has a molecular weight of 255.19 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(trifluoromethyl)quinoline-2-carboxylate is sourced from PubChem (CID 82245392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).