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

C9H5F3N2O2 — CID 75176105

IUPAC3-cyano-6-methyl-4-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESCc1cc(C(F)(F)F)c(C#N)c(C(=O)O)n1
InChIInChI=1S/C9H5F3N2O2/c1-4-2-6(9(10,11)12)5(3-13)7(14-4)8(15)16/h2H,1H3,(H,15,16)
InChIKeyKVPKECSKFQLWAY-UHFFFAOYSA-N
MW230.14 g/mol
LogP1.98
Rot. Bonds1

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

3-cyano-6-methyl-4-(trifluoromethyl)pyridine-2-carboxylic acid (PubChem CID 75176105) has the molecular formula C9H5F3N2O2 and a molecular weight of 230.14 g/mol. Its IUPAC name is 3-cyano-6-methyl-4-(trifluoromethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-cyano-6-methyl-4-(trifluoromethyl)pyridine-2-carboxylic acid
PubChem CID75176105
Molecular FormulaC9H5F3N2O2
Molecular Weight230.14 g/mol
Exact Mass230.03
IUPAC Name3-cyano-6-methyl-4-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESCc1cc(C(F)(F)F)c(C#N)c(C(=O)O)n1
InChIInChI=1S/C9H5F3N2O2/c1-4-2-6(9(10,11)12)5(3-13)7(14-4)8(15)16/h2H,1H3,(H,15,16)
InChIKeyKVPKECSKFQLWAY-UHFFFAOYSA-N
XLogP1.98
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.14
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-methyl-4-(trifluoromethyl)pyridine-2,3-dicarbonitrile
CID 43829356
2-iodo-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 171783031
3-cyano-6-methyl-4-(trifluoromethyl)pyridine-2-thiolate
CID 7063940
2-amino-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 162577106
2-bromo-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 170598975
(2S)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylic acid
CID 171783019
1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylic acid
CID 175589738
6-methyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 78794439
N'-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyridine-4-carbohydrazide
CID 10567756
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-methyl-N-phenylacetamide
CID 78794708
2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 31713386
1-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]piperidine-4-carboxamide
CID 134038484

Frequently Asked Questions

What is the IUPAC name of 3-cyano-6-methyl-4-(trifluoromethyl)pyridine-2-carboxylic acid?
The IUPAC name of 3-cyano-6-methyl-4-(trifluoromethyl)pyridine-2-carboxylic acid (CID 75176105) is 3-cyano-6-methyl-4-(trifluoromethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-cyano-6-methyl-4-(trifluoromethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 3-cyano-6-methyl-4-(trifluoromethyl)pyridine-2-carboxylic acid is Cc1cc(C(F)(F)F)c(C#N)c(C(=O)O)n1.
What is the InChIKey of 3-cyano-6-methyl-4-(trifluoromethyl)pyridine-2-carboxylic acid?
The InChIKey is KVPKECSKFQLWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N2O2/c1-4-2-6(9(10,11)12)5(3-13)7(14-4)8(15)16/h2H,1H3,(H,15,16).
What are the key properties of 3-cyano-6-methyl-4-(trifluoromethyl)pyridine-2-carboxylic acid?
3-cyano-6-methyl-4-(trifluoromethyl)pyridine-2-carboxylic acid has a molecular weight of 230.14 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-6-methyl-4-(trifluoromethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 75176105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).