2-methyl-4,6-bis(trifluoromethyl)pyridine-3-carboxylic acid

C9H5F6NO2 — CID 163198807

IUPAC2-methyl-4,6-bis(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCc1nc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C9H5F6NO2/c1-3-6(7(17)18)4(8(10,11)12)2-5(16-3)9(13,14)15/h2H,1H3,(H,17,18)
InChIKeyBKOZIUZIRHCCIV-UHFFFAOYSA-N
MW273.13 g/mol
LogP3.13
Rot. Bonds1

About 2-methyl-4,6-bis(trifluoromethyl)pyridine-3-carboxylic acid

2-methyl-4,6-bis(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 163198807) has the molecular formula C9H5F6NO2 and a molecular weight of 273.13 g/mol. Its IUPAC name is 2-methyl-4,6-bis(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4,6-bis(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID163198807
Molecular FormulaC9H5F6NO2
Molecular Weight273.13 g/mol
Exact Mass273.02
IUPAC Name2-methyl-4,6-bis(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCc1nc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C9H5F6NO2/c1-3-6(7(17)18)4(8(10,11)12)2-5(16-3)9(13,14)15/h2H,1H3,(H,17,18)
InChIKeyBKOZIUZIRHCCIV-UHFFFAOYSA-N
XLogP3.13
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,6-bis(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-methyl-4,6-bis(trifluoromethyl)pyridine-3-carboxylic acid (CID 163198807) is 2-methyl-4,6-bis(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-4,6-bis(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-methyl-4,6-bis(trifluoromethyl)pyridine-3-carboxylic acid is Cc1nc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)O.
What is the InChIKey of 2-methyl-4,6-bis(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is BKOZIUZIRHCCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F6NO2/c1-3-6(7(17)18)4(8(10,11)12)2-5(16-3)9(13,14)15/h2H,1H3,(H,17,18).
What are the key properties of 2-methyl-4,6-bis(trifluoromethyl)pyridine-3-carboxylic acid?
2-methyl-4,6-bis(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 273.13 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,6-bis(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 163198807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).