4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3,5-dicarboxylic acid

C12H12F3NO4 — CID 54202886

IUPAC4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3,5-dicarboxylic acid
SMILESCC(C)Cc1c(C(=O)O)cnc(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C12H12F3NO4/c1-5(2)3-6-7(10(17)18)4-16-9(12(13,14)15)8(6)11(19)20/h4-5H,3H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyPQMIINDOWDWPPN-UHFFFAOYSA-N
MW291.23 g/mol
LogP2.70
Rot. Bonds4

About 4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3,5-dicarboxylic acid

4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3,5-dicarboxylic acid (PubChem CID 54202886) has the molecular formula C12H12F3NO4 and a molecular weight of 291.23 g/mol. Its IUPAC name is 4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3,5-dicarboxylic acid
PubChem CID54202886
Molecular FormulaC12H12F3NO4
Molecular Weight291.23 g/mol
Exact Mass291.07
IUPAC Name4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3,5-dicarboxylic acid
SMILESCC(C)Cc1c(C(=O)O)cnc(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C12H12F3NO4/c1-5(2)3-6-7(10(17)18)4-16-9(12(13,14)15)8(6)11(19)20/h4-5H,3H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyPQMIINDOWDWPPN-UHFFFAOYSA-N
XLogP2.70
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3,5-dicarboxylic acid?
The IUPAC name of 4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3,5-dicarboxylic acid (CID 54202886) is 4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3,5-dicarboxylic acid is CC(C)Cc1c(C(=O)O)cnc(C(F)(F)F)c1C(=O)O.
What is the InChIKey of 4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3,5-dicarboxylic acid?
The InChIKey is PQMIINDOWDWPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4/c1-5(2)3-6-7(10(17)18)4-16-9(12(13,14)15)8(6)11(19)20/h4-5H,3H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3,5-dicarboxylic acid?
4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3,5-dicarboxylic acid has a molecular weight of 291.23 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 54202886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).