2-(5-acetyl-3-tert-butyl-2-fluorophenyl)benzonitrile;2-(4-acetyl-6-tert-butyl-2-pyridinyl)benzonitrile;2-tert-butyl-6-(2-chloro-5-methylsulfinylphenyl)pyridine;1-[2-tert-butyl-6-(2-chlorophenyl)-4-pyridinyl]ethanone;2-tert-butyl-6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]pyridine;1-[3-tert-butyl-4-fluoro-5-(2-fluorophenyl)phenyl]ethanone;1-[3-tert-butyl-4-fluoro-5-(2-methoxyphenyl)phenyl]ethanone;1-[2-tert-butyl-6-(2-fluorophenyl)-4-pyridinyl]ethanone;1-[2-tert-butyl-6-(2-methoxyphenyl)-4-pyridinyl]ethanone

C158H165Cl3F8N8O12S2 — CID 157106120

About 2-(5-acetyl-3-tert-butyl-2-fluorophenyl)benzonitrile;2-(4-acetyl-6-tert-butyl-2-pyridinyl)benzonitrile;2-tert-butyl-6-(2-chloro-5-methylsulfinylphenyl)pyridine;1-[2-tert-butyl-6-(2-chlorophenyl)-4-pyridinyl]ethanone;2-tert-butyl-6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]pyridine;1-[3-tert-butyl-4-fluoro-5-(2-fluorophenyl)phenyl]ethanone;1-[3-tert-butyl-4-fluoro-5-(2-methoxyphenyl)phenyl]ethanone;1-[2-tert-butyl-6-(2-fluorophenyl)-4-pyridinyl]ethanone;1-[2-tert-butyl-6-(2-methoxyphenyl)-4-pyridinyl]ethanone

2-(5-acetyl-3-tert-butyl-2-fluorophenyl)benzonitrile;2-(4-acetyl-6-tert-butyl-2-pyridinyl)benzonitrile;2-tert-butyl-6-(2-chloro-5-methylsulfinylphenyl)pyridine;1-[2-tert-butyl-6-(2-chlorophenyl)-4-pyridinyl]ethanone;2-tert-butyl-6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]pyridine;1-[3-tert-butyl-4-fluoro-5-(2-fluorophenyl)phenyl]ethanone;1-[3-tert-butyl-4-fluoro-5-(2-methoxyphenyl)phenyl]ethanone;1-[2-tert-butyl-6-(2-fluorophenyl)-4-pyridinyl]ethanone;1-[2-tert-butyl-6-(2-methoxyphenyl)-4-pyridinyl]ethanone (PubChem CID 157106120) has the molecular formula C158H165Cl3F8N8O12S2 and a molecular weight of 2690.58 g/mol. Its IUPAC name is 2-(5-acetyl-3-tert-butyl-2-fluorophenyl)benzonitrile;2-(4-acetyl-6-tert-butyl-2-pyridinyl)benzonitrile;2-tert-butyl-6-(2-chloro-5-methylsulfinylphenyl)pyridine;1-[2-tert-butyl-6-(2-chlorophenyl)-4-pyridinyl]ethanone;2-tert-butyl-6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]pyridine;1-[3-tert-butyl-4-fluoro-5-(2-fluorophenyl)phenyl]ethanone;1-[3-tert-butyl-4-fluoro-5-(2-methoxyphenyl)phenyl]ethanone;1-[2-tert-butyl-6-(2-fluorophenyl)-4-pyridinyl]ethanone;1-[2-tert-butyl-6-(2-methoxyphenyl)-4-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-(5-acetyl-3-tert-butyl-2-fluorophenyl)benzonitrile;2-(4-acetyl-6-tert-butyl-2-pyridinyl)benzonitrile;2-tert-butyl-6-(2-chloro-5-methylsulfinylphenyl)pyridine;1-[2-tert-butyl-6-(2-chlorophenyl)-4-pyridinyl]ethanone;2-tert-butyl-6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]pyridine;1-[3-tert-butyl-4-fluoro-5-(2-fluorophenyl)phenyl]ethanone;1-[3-tert-butyl-4-fluoro-5-(2-methoxyphenyl)phenyl]ethanone;1-[2-tert-butyl-6-(2-fluorophenyl)-4-pyridinyl]ethanone;1-[2-tert-butyl-6-(2-methoxyphenyl)-4-pyridinyl]ethanone
• PubChem CID: 157106120
• Molecular Formula: C158H165Cl3F8N8O12S2
• Molecular Weight: 2690.58 g/mol
• Exact Mass: 2687.09
• IUPAC Name: 2-(5-acetyl-3-tert-butyl-2-fluorophenyl)benzonitrile;2-(4-acetyl-6-tert-butyl-2-pyridinyl)benzonitrile;2-tert-butyl-6-(2-chloro-5-methylsulfinylphenyl)pyridine;1-[2-tert-butyl-6-(2-chlorophenyl)-4-pyridinyl]ethanone;2-tert-butyl-6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]pyridine;1-[3-tert-butyl-4-fluoro-5-(2-fluorophenyl)phenyl]ethanone;1-[3-tert-butyl-4-fluoro-5-(2-methoxyphenyl)phenyl]ethanone;1-[2-tert-butyl-6-(2-fluorophenyl)-4-pyridinyl]ethanone;1-[2-tert-butyl-6-(2-methoxyphenyl)-4-pyridinyl]ethanone
• SMILES: CC(=O)c1cc(-c2ccccc2C#N)c(F)c(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2C#N)nc(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2Cl)nc(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2F)c(F)c(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2F)nc(C(C)(C)C)c1.CC(C)(C)c1cccc(-c2cc(S(=O)(=O)C(F)(F)F)ccc2Cl)n1.COc1ccccc1-c1cc(C(C)=O)cc(C(C)(C)C)c1F.COc1ccccc1-c1cc(C(C)=O)cc(C(C)(C)C)n1.CS(=O)c1ccc(Cl)c(-c2cccc(C(C)(C)C)n2)c1
• InChI: InChI=1S/C19H18FNO.C19H21FO2.C18H18F2O.C18H18N2O.C18H21NO2.C17H18ClNO.C17H18FNO.C16H15ClF3NO2S.C16H18ClNOS/c1-12(22)14-9-16(15-8-6-5-7-13(15)11-21)18(20)17(10-14)19(2,3)4;1-12(21)13-10-15(14-8-6-7-9-17(14)22-5)18(20)16(11-13)19(2,3)4;1-11(21)12-9-14(13-7-5-6-8-16(13)19)17(20)15(10-12)18(2,3)4;1-12(21)14-9-16(20-17(10-14)18(2,3)4)15-8-6-5-7-13(15)11-19;1-12(20)13-10-15(19-17(11-13)18(2,3)4)14-8-6-7-9-16(14)21-5;2*1-11(20)12-9-15(13-7-5-6-8-14(13)18)19-16(10-12)17(2,3)4;1-15(2,3)14-6-4-5-13(21-14)11-9-10(7-8-12(11)17)24(22,23)16(18,19)20;1-16(2,3)15-7-5-6-14(18-15)12-10-11(20(4)19)8-9-13(12)17/h5-10H,1-4H3;6-11H,1-5H3;2*5-10H,1-4H3;6-11H,1-5H3;2*5-10H,1-4H3;4-9H,1-3H3;5-10H,1-4H3
• InChIKey: AGHYGRRDCWSEKL-UHFFFAOYSA-N
• XLogP: 42.10
• TPSA: 314.08 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2690.58
LogP ≤ 5	42.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 2-(5-acetyl-3-tert-butyl-2-fluorophenyl)benzonitrile;2-(4-acetyl-6-tert-butyl-2-pyridinyl)benzonitrile;2-tert-butyl-6-(2-chloro-5-methylsulfinylphenyl)pyridine;1-[2-tert-butyl-6-(2-chlorophenyl)-4-pyridinyl]ethanone;2-tert-butyl-6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]pyridine;1-[3-tert-butyl-4-fluoro-5-(2-fluorophenyl)phenyl]ethanone;1-[3-tert-butyl-4-fluoro-5-(2-methoxyphenyl)phenyl]ethanone;1-[2-tert-butyl-6-(2-fluorophenyl)-4-pyridinyl]ethanone;1-[2-tert-butyl-6-(2-methoxyphenyl)-4-pyridinyl]ethanone?

The IUPAC name of 2-(5-acetyl-3-tert-butyl-2-fluorophenyl)benzonitrile;2-(4-acetyl-6-tert-butyl-2-pyridinyl)benzonitrile;2-tert-butyl-6-(2-chloro-5-methylsulfinylphenyl)pyridine;1-[2-tert-butyl-6-(2-chlorophenyl)-4-pyridinyl]ethanone;2-tert-butyl-6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]pyridine;1-[3-tert-butyl-4-fluoro-5-(2-fluorophenyl)phenyl]ethanone;1-[3-tert-butyl-4-fluoro-5-(2-methoxyphenyl)phenyl]ethanone;1-[2-tert-butyl-6-(2-fluorophenyl)-4-pyridinyl]ethanone;1-[2-tert-butyl-6-(2-methoxyphenyl)-4-pyridinyl]ethanone (CID 157106120) is 2-(5-acetyl-3-tert-butyl-2-fluorophenyl)benzonitrile;2-(4-acetyl-6-tert-butyl-2-pyridinyl)benzonitrile;2-tert-butyl-6-(2-chloro-5-methylsulfinylphenyl)pyridine;1-[2-tert-butyl-6-(2-chlorophenyl)-4-pyridinyl]ethanone;2-tert-butyl-6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]pyridine;1-[3-tert-butyl-4-fluoro-5-(2-fluorophenyl)phenyl]ethanone;1-[3-tert-butyl-4-fluoro-5-(2-methoxyphenyl)phenyl]ethanone;1-[2-tert-butyl-6-(2-fluorophenyl)-4-pyridinyl]ethanone;1-[2-tert-butyl-6-(2-methoxyphenyl)-4-pyridinyl]ethanone.

What is the SMILES notation for 2-(5-acetyl-3-tert-butyl-2-fluorophenyl)benzonitrile;2-(4-acetyl-6-tert-butyl-2-pyridinyl)benzonitrile;2-tert-butyl-6-(2-chloro-5-methylsulfinylphenyl)pyridine;1-[2-tert-butyl-6-(2-chlorophenyl)-4-pyridinyl]ethanone;2-tert-butyl-6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]pyridine;1-[3-tert-butyl-4-fluoro-5-(2-fluorophenyl)phenyl]ethanone;1-[3-tert-butyl-4-fluoro-5-(2-methoxyphenyl)phenyl]ethanone;1-[2-tert-butyl-6-(2-fluorophenyl)-4-pyridinyl]ethanone;1-[2-tert-butyl-6-(2-methoxyphenyl)-4-pyridinyl]ethanone?

The canonical SMILES for 2-(5-acetyl-3-tert-butyl-2-fluorophenyl)benzonitrile;2-(4-acetyl-6-tert-butyl-2-pyridinyl)benzonitrile;2-tert-butyl-6-(2-chloro-5-methylsulfinylphenyl)pyridine;1-[2-tert-butyl-6-(2-chlorophenyl)-4-pyridinyl]ethanone;2-tert-butyl-6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]pyridine;1-[3-tert-butyl-4-fluoro-5-(2-fluorophenyl)phenyl]ethanone;1-[3-tert-butyl-4-fluoro-5-(2-methoxyphenyl)phenyl]ethanone;1-[2-tert-butyl-6-(2-fluorophenyl)-4-pyridinyl]ethanone;1-[2-tert-butyl-6-(2-methoxyphenyl)-4-pyridinyl]ethanone is CC(=O)c1cc(-c2ccccc2C#N)c(F)c(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2C#N)nc(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2Cl)nc(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2F)c(F)c(C(C)(C)C)c1.CC(=O)c1cc(-c2ccccc2F)nc(C(C)(C)C)c1.CC(C)(C)c1cccc(-c2cc(S(=O)(=O)C(F)(F)F)ccc2Cl)n1.COc1ccccc1-c1cc(C(C)=O)cc(C(C)(C)C)c1F.COc1ccccc1-c1cc(C(C)=O)cc(C(C)(C)C)n1.CS(=O)c1ccc(Cl)c(-c2cccc(C(C)(C)C)n2)c1.

What is the InChIKey of 2-(5-acetyl-3-tert-butyl-2-fluorophenyl)benzonitrile;2-(4-acetyl-6-tert-butyl-2-pyridinyl)benzonitrile;2-tert-butyl-6-(2-chloro-5-methylsulfinylphenyl)pyridine;1-[2-tert-butyl-6-(2-chlorophenyl)-4-pyridinyl]ethanone;2-tert-butyl-6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]pyridine;1-[3-tert-butyl-4-fluoro-5-(2-fluorophenyl)phenyl]ethanone;1-[3-tert-butyl-4-fluoro-5-(2-methoxyphenyl)phenyl]ethanone;1-[2-tert-butyl-6-(2-fluorophenyl)-4-pyridinyl]ethanone;1-[2-tert-butyl-6-(2-methoxyphenyl)-4-pyridinyl]ethanone?

The InChIKey is AGHYGRRDCWSEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO.C19H21FO2.C18H18F2O.C18H18N2O.C18H21NO2.C17H18ClNO.C17H18FNO.C16H15ClF3NO2S.C16H18ClNOS/c1-12(22)14-9-16(15-8-6-5-7-13(15)11-21)18(20)17(10-14)19(2,3)4;1-12(21)13-10-15(14-8-6-7-9-17(14)22-5)18(20)16(11-13)19(2,3)4;1-11(21)12-9-14(13-7-5-6-8-16(13)19)17(20)15(10-12)18(2,3)4;1-12(21)14-9-16(20-17(10-14)18(2,3)4)15-8-6-5-7-13(15)11-19;1-12(20)13-10-15(19-17(11-13)18(2,3)4)14-8-6-7-9-16(14)21-5;2*1-11(20)12-9-15(13-7-5-6-8-14(13)18)19-16(10-12)17(2,3)4;1-15(2,3)14-6-4-5-13(21-14)11-9-10(7-8-12(11)17)24(22,23)16(18,19)20;1-16(2,3)15-7-5-6-14(18-15)12-10-11(20(4)19)8-9-13(12)17/h5-10H,1-4H3;6-11H,1-5H3;2*5-10H,1-4H3;6-11H,1-5H3;2*5-10H,1-4H3;4-9H,1-3H3;5-10H,1-4H3.

What are the key properties of 2-(5-acetyl-3-tert-butyl-2-fluorophenyl)benzonitrile;2-(4-acetyl-6-tert-butyl-2-pyridinyl)benzonitrile;2-tert-butyl-6-(2-chloro-5-methylsulfinylphenyl)pyridine;1-[2-tert-butyl-6-(2-chlorophenyl)-4-pyridinyl]ethanone;2-tert-butyl-6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]pyridine;1-[3-tert-butyl-4-fluoro-5-(2-fluorophenyl)phenyl]ethanone;1-[3-tert-butyl-4-fluoro-5-(2-methoxyphenyl)phenyl]ethanone;1-[2-tert-butyl-6-(2-fluorophenyl)-4-pyridinyl]ethanone;1-[2-tert-butyl-6-(2-methoxyphenyl)-4-pyridinyl]ethanone?

2-(5-acetyl-3-tert-butyl-2-fluorophenyl)benzonitrile;2-(4-acetyl-6-tert-butyl-2-pyridinyl)benzonitrile;2-tert-butyl-6-(2-chloro-5-methylsulfinylphenyl)pyridine;1-[2-tert-butyl-6-(2-chlorophenyl)-4-pyridinyl]ethanone;2-tert-butyl-6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]pyridine;1-[3-tert-butyl-4-fluoro-5-(2-fluorophenyl)phenyl]ethanone;1-[3-tert-butyl-4-fluoro-5-(2-methoxyphenyl)phenyl]ethanone;1-[2-tert-butyl-6-(2-fluorophenyl)-4-pyridinyl]ethanone;1-[2-tert-butyl-6-(2-methoxyphenyl)-4-pyridinyl]ethanone has a molecular weight of 2690.58 g/mol, XLogP of 42.10, 20 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-acetyl-3-tert-butyl-2-fluorophenyl)benzonitrile;2-(4-acetyl-6-tert-butyl-2-pyridinyl)benzonitrile;2-tert-butyl-6-(2-chloro-5-methylsulfinylphenyl)pyridine;1-[2-tert-butyl-6-(2-chlorophenyl)-4-pyridinyl]ethanone;2-tert-butyl-6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]pyridine;1-[3-tert-butyl-4-fluoro-5-(2-fluorophenyl)phenyl]ethanone;1-[3-tert-butyl-4-fluoro-5-(2-methoxyphenyl)phenyl]ethanone;1-[2-tert-butyl-6-(2-fluorophenyl)-4-pyridinyl]ethanone;1-[2-tert-butyl-6-(2-methoxyphenyl)-4-pyridinyl]ethanone is sourced from PubChem (CID 157106120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).