methyl 5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylate;5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid

C17H14F6N2O6 — CID 162065985

IUPACmethyl 5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylate;5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid
SMILESCOC(=O)c1ccc(OCC(F)(F)F)cn1.O=C(O)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C9H8F3NO3.C8H6F3NO3/c1-15-8(14)7-3-2-6(4-13-7)16-5-9(10,11)12;9-8(10,11)4-15-5-1-2-6(7(13)14)12-3-5/h2-4H,5H2,1H3;1-3H,4H2,(H,13,14)
InChIKeyZALQMPVIVKURDZ-UHFFFAOYSA-N
MW456.30 g/mol
LogP3.53
Rot. Bonds6

About methyl 5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylate;5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid

methyl 5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylate;5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid (PubChem CID 162065985) has the molecular formula C17H14F6N2O6 and a molecular weight of 456.30 g/mol. Its IUPAC name is methyl 5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylate;5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid.

Molecular Properties

Compound Namemethyl 5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylate;5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid
PubChem CID162065985
Molecular FormulaC17H14F6N2O6
Molecular Weight456.30 g/mol
Exact Mass456.08
IUPAC Namemethyl 5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylate;5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid
SMILESCOC(=O)c1ccc(OCC(F)(F)F)cn1.O=C(O)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C9H8F3NO3.C8H6F3NO3/c1-15-8(14)7-3-2-6(4-13-7)16-5-9(10,11)12;9-8(10,11)4-15-5-1-2-6(7(13)14)12-3-5/h2-4H,5H2,1H3;1-3H,4H2,(H,13,14)
InChIKeyZALQMPVIVKURDZ-UHFFFAOYSA-N
XLogP3.53
TPSA107.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.30
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(2,2,2-Trifluoroethoxy)pyridine-2-carboxylic acid
CID 57475854
Picolinic acid, 5-(p-tolyloxy)-
CID 3055222
Picolinic acid, 5-(m-chlorophenoxy)-
CID 3055226
5-Butoxypicolinic acid
CID 173872
5-(Benzyloxy)pyridine-2-carboxylic acid
CID 18379352
3-(2,2,2-Trifluoroethoxy)pyridine-2-carboxylic acid
CID 57475879
5-[(1,3-Dihydro-1-hydroxy-2,1-benzoxaborol-6-yl)oxy]-2-pyridinecarboxylic acid
CID 122178897
5-Propoxypyridine-2-carboxylic acid
CID 12919808
5-(Cyclopropylmethoxy)pyridine-2-carboxylic acid
CID 66691895
3-[[6-(Trifluoromethyl)pyridin-3-yl]oxymethyl]benzoic acid
CID 155154076
Picolinic acid, 5-(p-chlorophenoxy)-
CID 55998
5-Trifluoropentoxypicolinic acid
CID 156082

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylate;5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid?
The IUPAC name of methyl 5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylate;5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid (CID 162065985) is methyl 5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylate;5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid.
What is the SMILES notation for methyl 5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylate;5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid?
The canonical SMILES for methyl 5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylate;5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid is COC(=O)c1ccc(OCC(F)(F)F)cn1.O=C(O)c1ccc(OCC(F)(F)F)cn1.
What is the InChIKey of methyl 5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylate;5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid?
The InChIKey is ZALQMPVIVKURDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3.C8H6F3NO3/c1-15-8(14)7-3-2-6(4-13-7)16-5-9(10,11)12;9-8(10,11)4-15-5-1-2-6(7(13)14)12-3-5/h2-4H,5H2,1H3;1-3H,4H2,(H,13,14).
What are the key properties of methyl 5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylate;5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid?
methyl 5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylate;5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid has a molecular weight of 456.30 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylate;5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid is sourced from PubChem (CID 162065985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).