2-chloro-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile;2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid;[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(trifluoromethyl)pyrimidin-5-yl]methanol;ethane;ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate;4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile

C46H33Cl5F18N10O7 — CID 161157896

About 2-chloro-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile;2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid;[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(trifluoromethyl)pyrimidin-5-yl]methanol;ethane;ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate;4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile

2-chloro-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile;2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid;[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(trifluoromethyl)pyrimidin-5-yl]methanol;ethane;ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate;4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile (PubChem CID 161157896) has the molecular formula C46H33Cl5F18N10O7 and a molecular weight of 1357.06 g/mol. Its IUPAC name is 2-chloro-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile;2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid;[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(trifluoromethyl)pyrimidin-5-yl]methanol;ethane;ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate;4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile;2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid;[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(trifluoromethyl)pyrimidin-5-yl]methanol;ethane;ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate;4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile
• PubChem CID: 161157896
• Molecular Formula: C46H33Cl5F18N10O7
• Molecular Weight: 1357.06 g/mol
• Exact Mass: 1354.07
• IUPAC Name: 2-chloro-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile;2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid;[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(trifluoromethyl)pyrimidin-5-yl]methanol;ethane;ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate;4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile
• SMILES: CC.CCOC(=O)c1cnc(C(F)(F)F)nc1Cl.Cc1cc(C(F)(F)F)[nH]c(=O)c1C#N.Cc1cc(C(F)(F)F)nc(Cl)c1C#N.O=C(O)c1ccc(C(F)(F)F)nc1Cl.OCc1ccc(C(F)(F)F)nc1Cl.OCc1cnc(C(F)(F)F)nc1Cl
• InChI: InChI=1S/C8H6ClF3N2O2.C8H4ClF3N2.C8H5F3N2O.C7H3ClF3NO2.C7H5ClF3NO.C6H4ClF3N2O.C2H6/c1-2-16-6(15)4-3-13-7(8(10,11)12)14-5(4)9;1-4-2-6(8(10,11)12)14-7(9)5(4)3-13;1-4-2-6(8(9,10)11)13-7(14)5(4)3-12;8-5-3(6(13)14)1-2-4(12-5)7(9,10)11;8-6-4(3-13)1-2-5(12-6)7(9,10)11;7-4-3(2-13)1-11-5(12-4)6(8,9)10;1-2/h3H,2H2,1H3;2H,1H3;2H,1H3,(H,13,14);1-2H,(H,13,14);1-2,13H,3H2;1,13H,2H2;1-2H3
• InChIKey: UPNOOSPVPAOGBH-UHFFFAOYSA-N
• XLogP: 14.20
• TPSA: 274.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1357.06
LogP ≤ 5	14.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile;2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid;[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(trifluoromethyl)pyrimidin-5-yl]methanol;ethane;ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate;4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile?

The IUPAC name of 2-chloro-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile;2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid;[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(trifluoromethyl)pyrimidin-5-yl]methanol;ethane;ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate;4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile (CID 161157896) is 2-chloro-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile;2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid;[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(trifluoromethyl)pyrimidin-5-yl]methanol;ethane;ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate;4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile.

What is the SMILES notation for 2-chloro-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile;2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid;[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(trifluoromethyl)pyrimidin-5-yl]methanol;ethane;ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate;4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile?

The canonical SMILES for 2-chloro-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile;2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid;[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(trifluoromethyl)pyrimidin-5-yl]methanol;ethane;ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate;4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile is CC.CCOC(=O)c1cnc(C(F)(F)F)nc1Cl.Cc1cc(C(F)(F)F)[nH]c(=O)c1C#N.Cc1cc(C(F)(F)F)nc(Cl)c1C#N.O=C(O)c1ccc(C(F)(F)F)nc1Cl.OCc1ccc(C(F)(F)F)nc1Cl.OCc1cnc(C(F)(F)F)nc1Cl.

What is the InChIKey of 2-chloro-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile;2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid;[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(trifluoromethyl)pyrimidin-5-yl]methanol;ethane;ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate;4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile?

The InChIKey is UPNOOSPVPAOGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3N2O2.C8H4ClF3N2.C8H5F3N2O.C7H3ClF3NO2.C7H5ClF3NO.C6H4ClF3N2O.C2H6/c1-2-16-6(15)4-3-13-7(8(10,11)12)14-5(4)9;1-4-2-6(8(10,11)12)14-7(9)5(4)3-13;1-4-2-6(8(9,10)11)13-7(14)5(4)3-12;8-5-3(6(13)14)1-2-4(12-5)7(9,10)11;8-6-4(3-13)1-2-5(12-6)7(9,10)11;7-4-3(2-13)1-11-5(12-4)6(8,9)10;1-2/h3H,2H2,1H3;2H,1H3;2H,1H3,(H,13,14);1-2H,(H,13,14);1-2,13H,3H2;1,13H,2H2;1-2H3.

What are the key properties of 2-chloro-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile;2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid;[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(trifluoromethyl)pyrimidin-5-yl]methanol;ethane;ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate;4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile?

2-chloro-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile;2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid;[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(trifluoromethyl)pyrimidin-5-yl]methanol;ethane;ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate;4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile has a molecular weight of 1357.06 g/mol, XLogP of 14.20, 5 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile;2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid;[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-(trifluoromethyl)pyrimidin-5-yl]methanol;ethane;ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate;4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 161157896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).