methyl 6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylate

C13H10F3NO3 — CID 102941448

IUPACmethyl 6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylate
SMILESCOC(=O)c1ccc2cc(OCC(F)(F)F)ccc2n1
InChIInChI=1S/C13H10F3NO3/c1-19-12(18)11-4-2-8-6-9(3-5-10(8)17-11)20-7-13(14,15)16/h2-6H,7H2,1H3
InChIKeyDEYJWWCYQKBIIS-UHFFFAOYSA-N
MW285.22 g/mol
LogP2.96
Rot. Bonds3

About methyl 6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylate

methyl 6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylate (PubChem CID 102941448) has the molecular formula C13H10F3NO3 and a molecular weight of 285.22 g/mol. Its IUPAC name is methyl 6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylate
PubChem CID102941448
Molecular FormulaC13H10F3NO3
Molecular Weight285.22 g/mol
Exact Mass285.06
IUPAC Namemethyl 6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylate
SMILESCOC(=O)c1ccc2cc(OCC(F)(F)F)ccc2n1
InChIInChI=1S/C13H10F3NO3/c1-19-12(18)11-4-2-8-6-9(3-5-10(8)17-11)20-7-13(14,15)16/h2-6H,7H2,1H3
InChIKeyDEYJWWCYQKBIIS-UHFFFAOYSA-N
XLogP2.96
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6-(trifluoromethyl)quinoline-2-carboxylate
CID 82245392
methyl 6-acetyloxyquinoline-2-carboxylate
CID 90723488
2-(1H-pyrazol-4-yl)-6-(2,2,2-trifluoroethoxy)quinoline
CID 166393711
2-[6-(2,2,2-trifluoroethoxy)naphthalen-2-yl]oxyethylcarbamic acid
CID 150441026
2-(2,2,2-trifluoroethoxy)naphthalene
CID 21269180
N-methyl-3-propyl-6-(2,2,2-trifluoroethoxy)quinolin-2-amine
CID 63530385
[2-oxo-2-(pentan-2-ylamino)ethyl] 6-methoxyquinoline-2-carboxylate
CID 16581486
benzyl 6-butoxyquinoline-2-carboxylate
CID 90291187
methyl 6-piperidin-1-ylquinoline-2-carboxylate
CID 82247475
2-methyl-1-(2H-triazol-4-yl)-1-[6-(2,2,2-trifluoroethoxy)quinolin-2-yl]propan-1-ol
CID 69281296
N-(4-ethoxyphenyl)-6-methoxyquinoline-2-carboxamide
CID 33314007
naphthalen-1-yl 6-methoxyquinoline-2-carboxylate
CID 24585728

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylate?
The IUPAC name of methyl 6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylate (CID 102941448) is methyl 6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylate.
What is the SMILES notation for methyl 6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylate?
The canonical SMILES for methyl 6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylate is COC(=O)c1ccc2cc(OCC(F)(F)F)ccc2n1.
What is the InChIKey of methyl 6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylate?
The InChIKey is DEYJWWCYQKBIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3/c1-19-12(18)11-4-2-8-6-9(3-5-10(8)17-11)20-7-13(14,15)16/h2-6H,7H2,1H3.
What are the key properties of methyl 6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylate?
methyl 6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylate has a molecular weight of 285.22 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylate is sourced from PubChem (CID 102941448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).