3-(2,2,2-trifluoroethoxy)pyridine;5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid

C15H12F6N2O4 — CID 159416566

IUPAC3-(2,2,2-trifluoroethoxy)pyridine;5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid
SMILESFC(F)(F)COc1cccnc1.O=C(O)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C8H6F3NO3.C7H6F3NO/c9-8(10,11)4-15-5-1-2-6(7(13)14)12-3-5;8-7(9,10)5-12-6-2-1-3-11-4-6/h1-3H,4H2,(H,13,14);1-4H,5H2
InChIKeyLPFTVRIEQGCQHH-UHFFFAOYSA-N
MW398.26 g/mol
LogP3.74
Rot. Bonds5

About 3-(2,2,2-trifluoroethoxy)pyridine;5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid

3-(2,2,2-trifluoroethoxy)pyridine;5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid (PubChem CID 159416566) has the molecular formula C15H12F6N2O4 and a molecular weight of 398.26 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethoxy)pyridine;5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethoxy)pyridine;5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid
PubChem CID159416566
Molecular FormulaC15H12F6N2O4
Molecular Weight398.26 g/mol
Exact Mass398.07
IUPAC Name3-(2,2,2-trifluoroethoxy)pyridine;5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid
SMILESFC(F)(F)COc1cccnc1.O=C(O)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C8H6F3NO3.C7H6F3NO/c9-8(10,11)4-15-5-1-2-6(7(13)14)12-3-5;8-7(9,10)5-12-6-2-1-3-11-4-6/h1-3H,4H2,(H,13,14);1-4H,5H2
InChIKeyLPFTVRIEQGCQHH-UHFFFAOYSA-N
XLogP3.74
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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 3-(2,2,2-trifluoroethoxy)pyridine;5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid?
The IUPAC name of 3-(2,2,2-trifluoroethoxy)pyridine;5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid (CID 159416566) is 3-(2,2,2-trifluoroethoxy)pyridine;5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(2,2,2-trifluoroethoxy)pyridine;5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid?
The canonical SMILES for 3-(2,2,2-trifluoroethoxy)pyridine;5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid is FC(F)(F)COc1cccnc1.O=C(O)c1ccc(OCC(F)(F)F)cn1.
What is the InChIKey of 3-(2,2,2-trifluoroethoxy)pyridine;5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid?
The InChIKey is LPFTVRIEQGCQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO3.C7H6F3NO/c9-8(10,11)4-15-5-1-2-6(7(13)14)12-3-5;8-7(9,10)5-12-6-2-1-3-11-4-6/h1-3H,4H2,(H,13,14);1-4H,5H2.
What are the key properties of 3-(2,2,2-trifluoroethoxy)pyridine;5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid?
3-(2,2,2-trifluoroethoxy)pyridine;5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid has a molecular weight of 398.26 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethoxy)pyridine;5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid is sourced from PubChem (CID 159416566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).