3-ethyl-4-(trifluoromethyl)-1,2-dihydropyridine-6-carboxylic acid

C9H10F3NO2 — CID 155280949

IUPAC3-ethyl-4-(trifluoromethyl)-1,2-dihydropyridine-6-carboxylic acid
SMILESCCC1=C(C(F)(F)F)C=C(C(=O)O)NC1
InChIInChI=1S/C9H10F3NO2/c1-2-5-4-13-7(8(14)15)3-6(5)9(10,11)12/h3,13H,2,4H2,1H3,(H,14,15)
InChIKeyZSPPTGGYGFMQIS-UHFFFAOYSA-N
MW221.18 g/mol
LogP1.83
Rot. Bonds2

About 3-ethyl-4-(trifluoromethyl)-1,2-dihydropyridine-6-carboxylic acid

3-ethyl-4-(trifluoromethyl)-1,2-dihydropyridine-6-carboxylic acid (PubChem CID 155280949) has the molecular formula C9H10F3NO2 and a molecular weight of 221.18 g/mol. Its IUPAC name is 3-ethyl-4-(trifluoromethyl)-1,2-dihydropyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-4-(trifluoromethyl)-1,2-dihydropyridine-6-carboxylic acid
PubChem CID155280949
Molecular FormulaC9H10F3NO2
Molecular Weight221.18 g/mol
Exact Mass221.07
IUPAC Name3-ethyl-4-(trifluoromethyl)-1,2-dihydropyridine-6-carboxylic acid
SMILESCCC1=C(C(F)(F)F)C=C(C(=O)O)NC1
InChIInChI=1S/C9H10F3NO2/c1-2-5-4-13-7(8(14)15)3-6(5)9(10,11)12/h3,13H,2,4H2,1H3,(H,14,15)
InChIKeyZSPPTGGYGFMQIS-UHFFFAOYSA-N
XLogP1.83
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(trifluoromethyl)-1,2-dihydropyridine-6-carboxylic acid?
The IUPAC name of 3-ethyl-4-(trifluoromethyl)-1,2-dihydropyridine-6-carboxylic acid (CID 155280949) is 3-ethyl-4-(trifluoromethyl)-1,2-dihydropyridine-6-carboxylic acid.
What is the SMILES notation for 3-ethyl-4-(trifluoromethyl)-1,2-dihydropyridine-6-carboxylic acid?
The canonical SMILES for 3-ethyl-4-(trifluoromethyl)-1,2-dihydropyridine-6-carboxylic acid is CCC1=C(C(F)(F)F)C=C(C(=O)O)NC1.
What is the InChIKey of 3-ethyl-4-(trifluoromethyl)-1,2-dihydropyridine-6-carboxylic acid?
The InChIKey is ZSPPTGGYGFMQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2/c1-2-5-4-13-7(8(14)15)3-6(5)9(10,11)12/h3,13H,2,4H2,1H3,(H,14,15).
What are the key properties of 3-ethyl-4-(trifluoromethyl)-1,2-dihydropyridine-6-carboxylic acid?
3-ethyl-4-(trifluoromethyl)-1,2-dihydropyridine-6-carboxylic acid has a molecular weight of 221.18 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(trifluoromethyl)-1,2-dihydropyridine-6-carboxylic acid is sourced from PubChem (CID 155280949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).