methyl 8-(2,2,2-trifluoroacetyl)oxyquinoline-2-carboxylate

C13H8F3NO4 — CID 22730740

IUPACmethyl 8-(2,2,2-trifluoroacetyl)oxyquinoline-2-carboxylate
SMILESCOC(=O)c1ccc2cccc(OC(=O)C(F)(F)F)c2n1
InChIInChI=1S/C13H8F3NO4/c1-20-11(18)8-6-5-7-3-2-4-9(10(7)17-8)21-12(19)13(14,15)16/h2-6H,1H3
InChIKeyXWNQBYCHOCRRCC-UHFFFAOYSA-N
MW299.20 g/mol
LogP2.49
Rot. Bonds2

About methyl 8-(2,2,2-trifluoroacetyl)oxyquinoline-2-carboxylate

methyl 8-(2,2,2-trifluoroacetyl)oxyquinoline-2-carboxylate (PubChem CID 22730740) has the molecular formula C13H8F3NO4 and a molecular weight of 299.20 g/mol. Its IUPAC name is methyl 8-(2,2,2-trifluoroacetyl)oxyquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-(2,2,2-trifluoroacetyl)oxyquinoline-2-carboxylate
PubChem CID22730740
Molecular FormulaC13H8F3NO4
Molecular Weight299.20 g/mol
Exact Mass299.04
IUPAC Namemethyl 8-(2,2,2-trifluoroacetyl)oxyquinoline-2-carboxylate
SMILESCOC(=O)c1ccc2cccc(OC(=O)C(F)(F)F)c2n1
InChIInChI=1S/C13H8F3NO4/c1-20-11(18)8-6-5-7-3-2-4-9(10(7)17-8)21-12(19)13(14,15)16/h2-6H,1H3
InChIKeyXWNQBYCHOCRRCC-UHFFFAOYSA-N
XLogP2.49
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.20
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 8-fluoroquinoline-2-carboxylate;2,2,2-trifluoroacetic acid
CID 175906706
methyl 8-sulfanylquinoline-2-carboxylate
CID 13378243
methyl 8-acetamidoquinoline-2-carboxylate
CID 139830366
(2-methoxyphenyl) 2,2,2-trifluoroacetate
CID 613204
methyl 7-chloro-8-fluoroquinoline-2-carboxylate
CID 102941458
[3-(2,2,2-trifluoroacetyl)oxy-2-[1-(2,2,2-trifluoroacetyl)oxyethenyl]phenyl] 2,2,2-trifluoroacetate
CID 91694735
methyl 6-chloro-5-[2-(trifluoromethoxy)phenyl]pyridine-2-carboxylate
CID 134635647
methyl 6-amino-5-(trifluoromethyl)pyridine-2-carboxylate
CID 131465361
methyl 7-chloro-8-methylquinoline-2-carboxylate
CID 102941507
methyl 6-(1,1,2,2,2-pentafluoroethyl)pyridine-2-carboxylate
CID 99728623
methyl 6-chloro-8-(trifluoromethyl)quinoline-2-carboxylate
CID 82250624
benzyl 8-(trifluoromethylsulfonyloxy)quinoline-2-carboxylate
CID 87337477

Frequently Asked Questions

What is the IUPAC name of methyl 8-(2,2,2-trifluoroacetyl)oxyquinoline-2-carboxylate?
The IUPAC name of methyl 8-(2,2,2-trifluoroacetyl)oxyquinoline-2-carboxylate (CID 22730740) is methyl 8-(2,2,2-trifluoroacetyl)oxyquinoline-2-carboxylate.
What is the SMILES notation for methyl 8-(2,2,2-trifluoroacetyl)oxyquinoline-2-carboxylate?
The canonical SMILES for methyl 8-(2,2,2-trifluoroacetyl)oxyquinoline-2-carboxylate is COC(=O)c1ccc2cccc(OC(=O)C(F)(F)F)c2n1.
What is the InChIKey of methyl 8-(2,2,2-trifluoroacetyl)oxyquinoline-2-carboxylate?
The InChIKey is XWNQBYCHOCRRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO4/c1-20-11(18)8-6-5-7-3-2-4-9(10(7)17-8)21-12(19)13(14,15)16/h2-6H,1H3.
What are the key properties of methyl 8-(2,2,2-trifluoroacetyl)oxyquinoline-2-carboxylate?
methyl 8-(2,2,2-trifluoroacetyl)oxyquinoline-2-carboxylate has a molecular weight of 299.20 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(2,2,2-trifluoroacetyl)oxyquinoline-2-carboxylate is sourced from PubChem (CID 22730740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).