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

C9H10F3NO3 — CID 138702999

IUPAC4-methyl-3-(2,2,2-trifluoroethoxy)-1,2-dihydropyridine-6-carboxylic acid
SMILESCC1=C(OCC(F)(F)F)CNC(C(=O)O)=C1
InChIInChI=1S/C9H10F3NO3/c1-5-2-6(8(14)15)13-3-7(5)16-4-9(10,11)12/h2,13H,3-4H2,1H3,(H,14,15)
InChIKeyQSMUKEMPHBUOCS-UHFFFAOYSA-N
MW237.18 g/mol
LogP1.41
Rot. Bonds3

About 4-methyl-3-(2,2,2-trifluoroethoxy)-1,2-dihydropyridine-6-carboxylic acid

4-methyl-3-(2,2,2-trifluoroethoxy)-1,2-dihydropyridine-6-carboxylic acid (PubChem CID 138702999) has the molecular formula C9H10F3NO3 and a molecular weight of 237.18 g/mol. Its IUPAC name is 4-methyl-3-(2,2,2-trifluoroethoxy)-1,2-dihydropyridine-6-carboxylic acid.

Molecular Properties

Compound Name4-methyl-3-(2,2,2-trifluoroethoxy)-1,2-dihydropyridine-6-carboxylic acid
PubChem CID138702999
Molecular FormulaC9H10F3NO3
Molecular Weight237.18 g/mol
Exact Mass237.06
IUPAC Name4-methyl-3-(2,2,2-trifluoroethoxy)-1,2-dihydropyridine-6-carboxylic acid
SMILESCC1=C(OCC(F)(F)F)CNC(C(=O)O)=C1
InChIInChI=1S/C9H10F3NO3/c1-5-2-6(8(14)15)13-3-7(5)16-4-9(10,11)12/h2,13H,3-4H2,1H3,(H,14,15)
InChIKeyQSMUKEMPHBUOCS-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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Related Compounds

(2Z,4E)-5-amino-4-methyl-2-(methylamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienoic acid
CID 138703093
3-Ethyl-4-(trifluoromethyl)-1,2-dihydropyridine-6-carboxylic acid
CID 155280949
2-Methyl-3-(2,2,2-trifluoroethoxy)-1,2-dihydropyridine-6-carboxylic acid
CID 162573479
Ethyl 3-ethyl-4-hydroxy-1,2-dihydropyridine-6-carboxylate
CID 164164443

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2,2,2-trifluoroethoxy)-1,2-dihydropyridine-6-carboxylic acid?
The IUPAC name of 4-methyl-3-(2,2,2-trifluoroethoxy)-1,2-dihydropyridine-6-carboxylic acid (CID 138702999) is 4-methyl-3-(2,2,2-trifluoroethoxy)-1,2-dihydropyridine-6-carboxylic acid.
What is the SMILES notation for 4-methyl-3-(2,2,2-trifluoroethoxy)-1,2-dihydropyridine-6-carboxylic acid?
The canonical SMILES for 4-methyl-3-(2,2,2-trifluoroethoxy)-1,2-dihydropyridine-6-carboxylic acid is CC1=C(OCC(F)(F)F)CNC(C(=O)O)=C1.
What is the InChIKey of 4-methyl-3-(2,2,2-trifluoroethoxy)-1,2-dihydropyridine-6-carboxylic acid?
The InChIKey is QSMUKEMPHBUOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO3/c1-5-2-6(8(14)15)13-3-7(5)16-4-9(10,11)12/h2,13H,3-4H2,1H3,(H,14,15).
What are the key properties of 4-methyl-3-(2,2,2-trifluoroethoxy)-1,2-dihydropyridine-6-carboxylic acid?
4-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 4-methyl-3-(2,2,2-trifluoroethoxy)-1,2-dihydropyridine-6-carboxylic acid is sourced from PubChem (CID 138702999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).