2-methyl-3-(2,2,2-trifluoroethoxy)-1,2-dihydropyridine-6-carboxylic acid

C9H10F3NO3 — CID 162573479

IUPAC2-methyl-3-(2,2,2-trifluoroethoxy)-1,2-dihydropyridine-6-carboxylic acid
SMILESCC1NC(C(=O)O)=CC=C1OCC(F)(F)F
InChIInChI=1S/C9H10F3NO3/c1-5-7(16-4-9(10,11)12)3-2-6(13-5)8(14)15/h2-3,5,13H,4H2,1H3,(H,14,15)
InChIKeyVEPQZZPSPABZBC-UHFFFAOYSA-N
MW237.18 g/mol
LogP1.41
Rot. Bonds3

About 2-methyl-3-(2,2,2-trifluoroethoxy)-1,2-dihydropyridine-6-carboxylic acid

2-methyl-3-(2,2,2-trifluoroethoxy)-1,2-dihydropyridine-6-carboxylic acid (PubChem CID 162573479) has the molecular formula C9H10F3NO3 and a molecular weight of 237.18 g/mol. Its IUPAC name is 2-methyl-3-(2,2,2-trifluoroethoxy)-1,2-dihydropyridine-6-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-(2,2,2-trifluoroethoxy)-1,2-dihydropyridine-6-carboxylic acid
PubChem CID162573479
Molecular FormulaC9H10F3NO3
Molecular Weight237.18 g/mol
Exact Mass237.06
IUPAC Name2-methyl-3-(2,2,2-trifluoroethoxy)-1,2-dihydropyridine-6-carboxylic acid
SMILESCC1NC(C(=O)O)=CC=C1OCC(F)(F)F
InChIInChI=1S/C9H10F3NO3/c1-5-7(16-4-9(10,11)12)3-2-6(13-5)8(14)15/h2-3,5,13H,4H2,1H3,(H,14,15)
InChIKeyVEPQZZPSPABZBC-UHFFFAOYSA-N
XLogP1.41
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2,2,2-trifluoroethoxy)-1,2-dihydropyridine-6-carboxylic acid?
The IUPAC name of 2-methyl-3-(2,2,2-trifluoroethoxy)-1,2-dihydropyridine-6-carboxylic acid (CID 162573479) is 2-methyl-3-(2,2,2-trifluoroethoxy)-1,2-dihydropyridine-6-carboxylic acid.
What is the SMILES notation for 2-methyl-3-(2,2,2-trifluoroethoxy)-1,2-dihydropyridine-6-carboxylic acid?
The canonical SMILES for 2-methyl-3-(2,2,2-trifluoroethoxy)-1,2-dihydropyridine-6-carboxylic acid is CC1NC(C(=O)O)=CC=C1OCC(F)(F)F.
What is the InChIKey of 2-methyl-3-(2,2,2-trifluoroethoxy)-1,2-dihydropyridine-6-carboxylic acid?
The InChIKey is VEPQZZPSPABZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO3/c1-5-7(16-4-9(10,11)12)3-2-6(13-5)8(14)15/h2-3,5,13H,4H2,1H3,(H,14,15).
What are the key properties of 2-methyl-3-(2,2,2-trifluoroethoxy)-1,2-dihydropyridine-6-carboxylic acid?
2-methyl-3-(2,2,2-trifluoroethoxy)-1,2-dihydropyridine-6-carboxylic acid has a molecular weight of 237.18 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2,2,2-trifluoroethoxy)-1,2-dihydropyridine-6-carboxylic acid is sourced from PubChem (CID 162573479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).