methyl 4-amino-2-(1,1,2,2,2-pentafluoroethyl)quinoline-3-carboxylate

C13H9F5N2O2 — CID 164677041

IUPACmethyl 4-amino-2-(1,1,2,2,2-pentafluoroethyl)quinoline-3-carboxylate
SMILESCOC(=O)c1c(C(F)(F)C(F)(F)F)nc2ccccc2c1N
InChIInChI=1S/C13H9F5N2O2/c1-22-11(21)8-9(19)6-4-2-3-5-7(6)20-10(8)12(14,15)13(16,17)18/h2-5H,1H3,(H2,19,20)
InChIKeyFBGYGMKOMYBQEW-UHFFFAOYSA-N
MW320.22 g/mol
LogP3.26
Rot. Bonds2

About methyl 4-amino-2-(1,1,2,2,2-pentafluoroethyl)quinoline-3-carboxylate

methyl 4-amino-2-(1,1,2,2,2-pentafluoroethyl)quinoline-3-carboxylate (PubChem CID 164677041) has the molecular formula C13H9F5N2O2 and a molecular weight of 320.22 g/mol. Its IUPAC name is methyl 4-amino-2-(1,1,2,2,2-pentafluoroethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-(1,1,2,2,2-pentafluoroethyl)quinoline-3-carboxylate
PubChem CID164677041
Molecular FormulaC13H9F5N2O2
Molecular Weight320.22 g/mol
Exact Mass320.06
IUPAC Namemethyl 4-amino-2-(1,1,2,2,2-pentafluoroethyl)quinoline-3-carboxylate
SMILESCOC(=O)c1c(C(F)(F)C(F)(F)F)nc2ccccc2c1N
InChIInChI=1S/C13H9F5N2O2/c1-22-11(21)8-9(19)6-4-2-3-5-7(6)20-10(8)12(14,15)13(16,17)18/h2-5H,1H3,(H2,19,20)
InChIKeyFBGYGMKOMYBQEW-UHFFFAOYSA-N
XLogP3.26
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(1,1,2,2,2-pentafluoroethyl)quinoline-3-carboxylate?
The IUPAC name of methyl 4-amino-2-(1,1,2,2,2-pentafluoroethyl)quinoline-3-carboxylate (CID 164677041) is methyl 4-amino-2-(1,1,2,2,2-pentafluoroethyl)quinoline-3-carboxylate.
What is the SMILES notation for methyl 4-amino-2-(1,1,2,2,2-pentafluoroethyl)quinoline-3-carboxylate?
The canonical SMILES for methyl 4-amino-2-(1,1,2,2,2-pentafluoroethyl)quinoline-3-carboxylate is COC(=O)c1c(C(F)(F)C(F)(F)F)nc2ccccc2c1N.
What is the InChIKey of methyl 4-amino-2-(1,1,2,2,2-pentafluoroethyl)quinoline-3-carboxylate?
The InChIKey is FBGYGMKOMYBQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F5N2O2/c1-22-11(21)8-9(19)6-4-2-3-5-7(6)20-10(8)12(14,15)13(16,17)18/h2-5H,1H3,(H2,19,20).
What are the key properties of methyl 4-amino-2-(1,1,2,2,2-pentafluoroethyl)quinoline-3-carboxylate?
methyl 4-amino-2-(1,1,2,2,2-pentafluoroethyl)quinoline-3-carboxylate has a molecular weight of 320.22 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-(1,1,2,2,2-pentafluoroethyl)quinoline-3-carboxylate is sourced from PubChem (CID 164677041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).