2-[ethyl-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]acetic acid

C12H13F3N2O4 — CID 120519705

IUPAC2-[ethyl-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)c1cccnc1OCC(F)(F)F
InChIInChI=1S/C12H13F3N2O4/c1-2-17(6-9(18)19)11(20)8-4-3-5-16-10(8)21-7-12(13,14)15/h3-5H,2,6-7H2,1H3,(H,18,19)
InChIKeyXMMXVABAGKQQPH-UHFFFAOYSA-N
MW306.24 g/mol
LogP1.57
Rot. Bonds6

About 2-[ethyl-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]acetic acid

2-[ethyl-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]acetic acid (PubChem CID 120519705) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is 2-[ethyl-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]acetic acid
PubChem CID120519705
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Name2-[ethyl-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)c1cccnc1OCC(F)(F)F
InChIInChI=1S/C12H13F3N2O4/c1-2-17(6-9(18)19)11(20)8-4-3-5-16-10(8)21-7-12(13,14)15/h3-5H,2,6-7H2,1H3,(H,18,19)
InChIKeyXMMXVABAGKQQPH-UHFFFAOYSA-N
XLogP1.57
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]acetic acid (CID 120519705) is 2-[ethyl-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]acetic acid is CCN(CC(=O)O)C(=O)c1cccnc1OCC(F)(F)F.
What is the InChIKey of 2-[ethyl-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]acetic acid?
The InChIKey is XMMXVABAGKQQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-2-17(6-9(18)19)11(20)8-4-3-5-16-10(8)21-7-12(13,14)15/h3-5H,2,6-7H2,1H3,(H,18,19).
What are the key properties of 2-[ethyl-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]acetic acid?
2-[ethyl-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]acetic acid has a molecular weight of 306.24 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 120519705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).