5-(cyanomethyl)-2-(difluoromethyl)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid

C11H7F5N2O2 — CID 19813994

IUPAC5-(cyanomethyl)-2-(difluoromethyl)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCc1c(CC#N)c(C(F)(F)F)nc(C(F)F)c1C(=O)O
InChIInChI=1S/C11H7F5N2O2/c1-4-5(2-3-17)8(11(14,15)16)18-7(9(12)13)6(4)10(19)20/h9H,2H2,1H3,(H,19,20)
InChIKeyCEFJNGYOAYHSGI-UHFFFAOYSA-N
MW294.18 g/mol
LogP3.11
Rot. Bonds3

About 5-(cyanomethyl)-2-(difluoromethyl)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid

5-(cyanomethyl)-2-(difluoromethyl)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 19813994) has the molecular formula C11H7F5N2O2 and a molecular weight of 294.18 g/mol. Its IUPAC name is 5-(cyanomethyl)-2-(difluoromethyl)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(cyanomethyl)-2-(difluoromethyl)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID19813994
Molecular FormulaC11H7F5N2O2
Molecular Weight294.18 g/mol
Exact Mass294.04
IUPAC Name5-(cyanomethyl)-2-(difluoromethyl)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCc1c(CC#N)c(C(F)(F)F)nc(C(F)F)c1C(=O)O
InChIInChI=1S/C11H7F5N2O2/c1-4-5(2-3-17)8(11(14,15)16)18-7(9(12)13)6(4)10(19)20/h9H,2H2,1H3,(H,19,20)
InChIKeyCEFJNGYOAYHSGI-UHFFFAOYSA-N
XLogP3.11
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.18
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[bromo(difluoro)methyl]-2-(difluoromethyl)-4,5-dimethylpyridine-3-carboxylic acid
CID 165455689
6-(difluoromethyl)-5-methoxycarbonyl-4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 88600987
2-[2-(difluoromethyl)-5-formyl-4-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 23192035
5-(cyanomethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 133106427
2-[4-(difluoromethyl)-5-methyl-2-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 118801473
2-(difluoromethyl)-5-(dimethylcarbamoylsulfanylmethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 90839335
2,4,6-tris(cyanomethyl)benzene-1,3,5-tricarboxylic acid
CID 132536620
4-butyl-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3,5-dicarbothioic S-acid
CID 150218065
5-cyano-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 133106197
2-(difluoromethyl)-4-(2-methylpropyl)-5-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 91258203
5-[(3,5-ditert-butylphenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 90975676
5-[(Z)-(3-chlorooxolan-2-ylidene)-cyanomethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 19813976

Frequently Asked Questions

What is the IUPAC name of 5-(cyanomethyl)-2-(difluoromethyl)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 5-(cyanomethyl)-2-(difluoromethyl)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 19813994) is 5-(cyanomethyl)-2-(difluoromethyl)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-(cyanomethyl)-2-(difluoromethyl)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-(cyanomethyl)-2-(difluoromethyl)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid is Cc1c(CC#N)c(C(F)(F)F)nc(C(F)F)c1C(=O)O.
What is the InChIKey of 5-(cyanomethyl)-2-(difluoromethyl)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is CEFJNGYOAYHSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F5N2O2/c1-4-5(2-3-17)8(11(14,15)16)18-7(9(12)13)6(4)10(19)20/h9H,2H2,1H3,(H,19,20).
What are the key properties of 5-(cyanomethyl)-2-(difluoromethyl)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid?
5-(cyanomethyl)-2-(difluoromethyl)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 294.18 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyanomethyl)-2-(difluoromethyl)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 19813994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).