2-(5-acetyl-3-tert-butyl-2-fluorophenyl)benzonitrile;2-(4-acetyl-6-tert-butyl-2-pyridinyl)benzonitrile;1-tert-butyl-3-(2-chloro-5-methoxyphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfanylphenyl)-2-fluorobenzene;1-[3-tert-butyl-5-(2-chlorophenyl)-4-fluorophenyl]ethanone;1-[2-tert-butyl-6-(2-chlorophenyl)-4-pyridinyl]ethanone;1-tert-butyl-3-[2-chloro-5-(trifluoromethoxy)phenyl]-2-fluorobenzene;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

C177H180Cl5F12N5O10S — CID 159580211

About 2-(5-acetyl-3-tert-butyl-2-fluorophenyl)benzonitrile;2-(4-acetyl-6-tert-butyl-2-pyridinyl)benzonitrile;1-tert-butyl-3-(2-chloro-5-methoxyphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfanylphenyl)-2-fluorobenzene;1-[3-tert-butyl-5-(2-chlorophenyl)-4-fluorophenyl]ethanone;1-[2-tert-butyl-6-(2-chlorophenyl)-4-pyridinyl]ethanone;1-tert-butyl-3-[2-chloro-5-(trifluoromethoxy)phenyl]-2-fluorobenzene;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

2-(5-acetyl-3-tert-butyl-2-fluorophenyl)benzonitrile;2-(4-acetyl-6-tert-butyl-2-pyridinyl)benzonitrile;1-tert-butyl-3-(2-chloro-5-methoxyphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfanylphenyl)-2-fluorobenzene;1-[3-tert-butyl-5-(2-chlorophenyl)-4-fluorophenyl]ethanone;1-[2-tert-butyl-6-(2-chlorophenyl)-4-pyridinyl]ethanone;1-tert-butyl-3-[2-chloro-5-(trifluoromethoxy)phenyl]-2-fluorobenzene;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 (PubChem CID 159580211) has the molecular formula C177H180Cl5F12N5O10S and a molecular weight of 2974.72 g/mol. Its IUPAC name is 2-(5-acetyl-3-tert-butyl-2-fluorophenyl)benzonitrile;2-(4-acetyl-6-tert-butyl-2-pyridinyl)benzonitrile;1-tert-butyl-3-(2-chloro-5-methoxyphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfanylphenyl)-2-fluorobenzene;1-[3-tert-butyl-5-(2-chlorophenyl)-4-fluorophenyl]ethanone;1-[2-tert-butyl-6-(2-chlorophenyl)-4-pyridinyl]ethanone;1-tert-butyl-3-[2-chloro-5-(trifluoromethoxy)phenyl]-2-fluorobenzene;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.

Molecular Properties

• Compound Name: 2-(5-acetyl-3-tert-butyl-2-fluorophenyl)benzonitrile;2-(4-acetyl-6-tert-butyl-2-pyridinyl)benzonitrile;1-tert-butyl-3-(2-chloro-5-methoxyphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfanylphenyl)-2-fluorobenzene;1-[3-tert-butyl-5-(2-chlorophenyl)-4-fluorophenyl]ethanone;1-[2-tert-butyl-6-(2-chlorophenyl)-4-pyridinyl]ethanone;1-tert-butyl-3-[2-chloro-5-(trifluoromethoxy)phenyl]-2-fluorobenzene;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
• PubChem CID: 159580211
• Molecular Formula: C177H180Cl5F12N5O10S
• Molecular Weight: 2974.72 g/mol
• Exact Mass: 2970.17
• IUPAC Name: 2-(5-acetyl-3-tert-butyl-2-fluorophenyl)benzonitrile;2-(4-acetyl-6-tert-butyl-2-pyridinyl)benzonitrile;1-tert-butyl-3-(2-chloro-5-methoxyphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfanylphenyl)-2-fluorobenzene;1-[3-tert-butyl-5-(2-chlorophenyl)-4-fluorophenyl]ethanone;1-[2-tert-butyl-6-(2-chlorophenyl)-4-pyridinyl]ethanone;1-tert-butyl-3-[2-chloro-5-(trifluoromethoxy)phenyl]-2-fluorobenzene;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
• 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)c(F)c(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(OC(F)(F)F)ccc2Cl)c1F.COc1ccc(Cl)c(-c2cccc(C(C)(C)C)c2F)c1.COc1ccccc1-c1cc(C(C)=O)cc(C(C)(C)C)c1F.CSc1ccc(Cl)c(-c2cccc(C(C)(C)C)c2F)c1
• InChI: InChI=1S/C19H18FNO.C19H21FO2.C18H18ClFO.C18H18F2O.C18H18N2O.C17H15ClF4O.C17H18ClFO.C17H18ClFS.C17H18ClNO.C17H18FNO/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;2*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;1-16(2,3)13-6-4-5-11(15(13)19)12-9-10(7-8-14(12)18)23-17(20,21)22;2*1-17(2,3)14-7-5-6-12(16(14)19)13-10-11(20-4)8-9-15(13)18;2*1-11(20)12-9-15(13-7-5-6-8-14(13)18)19-16(10-12)17(2,3)4/h5-10H,1-4H3;6-11H,1-5H3;3*5-10H,1-4H3;4-9H,1-3H3;4*5-10H,1-4H3
• InChIKey: MIXONPPJPVHGBM-UHFFFAOYSA-N
• XLogP: 52.01
• TPSA: 233.43 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 210
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2974.72
LogP ≤ 5	52.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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;1-tert-butyl-3-(2-chloro-5-methoxyphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfanylphenyl)-2-fluorobenzene;1-[3-tert-butyl-5-(2-chlorophenyl)-4-fluorophenyl]ethanone;1-[2-tert-butyl-6-(2-chlorophenyl)-4-pyridinyl]ethanone;1-tert-butyl-3-[2-chloro-5-(trifluoromethoxy)phenyl]-2-fluorobenzene;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?

The IUPAC name of 2-(5-acetyl-3-tert-butyl-2-fluorophenyl)benzonitrile;2-(4-acetyl-6-tert-butyl-2-pyridinyl)benzonitrile;1-tert-butyl-3-(2-chloro-5-methoxyphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfanylphenyl)-2-fluorobenzene;1-[3-tert-butyl-5-(2-chlorophenyl)-4-fluorophenyl]ethanone;1-[2-tert-butyl-6-(2-chlorophenyl)-4-pyridinyl]ethanone;1-tert-butyl-3-[2-chloro-5-(trifluoromethoxy)phenyl]-2-fluorobenzene;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 (CID 159580211) is 2-(5-acetyl-3-tert-butyl-2-fluorophenyl)benzonitrile;2-(4-acetyl-6-tert-butyl-2-pyridinyl)benzonitrile;1-tert-butyl-3-(2-chloro-5-methoxyphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfanylphenyl)-2-fluorobenzene;1-[3-tert-butyl-5-(2-chlorophenyl)-4-fluorophenyl]ethanone;1-[2-tert-butyl-6-(2-chlorophenyl)-4-pyridinyl]ethanone;1-tert-butyl-3-[2-chloro-5-(trifluoromethoxy)phenyl]-2-fluorobenzene;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.

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

The canonical SMILES for 2-(5-acetyl-3-tert-butyl-2-fluorophenyl)benzonitrile;2-(4-acetyl-6-tert-butyl-2-pyridinyl)benzonitrile;1-tert-butyl-3-(2-chloro-5-methoxyphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfanylphenyl)-2-fluorobenzene;1-[3-tert-butyl-5-(2-chlorophenyl)-4-fluorophenyl]ethanone;1-[2-tert-butyl-6-(2-chlorophenyl)-4-pyridinyl]ethanone;1-tert-butyl-3-[2-chloro-5-(trifluoromethoxy)phenyl]-2-fluorobenzene;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 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)c(F)c(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(OC(F)(F)F)ccc2Cl)c1F.COc1ccc(Cl)c(-c2cccc(C(C)(C)C)c2F)c1.COc1ccccc1-c1cc(C(C)=O)cc(C(C)(C)C)c1F.CSc1ccc(Cl)c(-c2cccc(C(C)(C)C)c2F)c1.

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

The InChIKey is MIXONPPJPVHGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO.C19H21FO2.C18H18ClFO.C18H18F2O.C18H18N2O.C17H15ClF4O.C17H18ClFO.C17H18ClFS.C17H18ClNO.C17H18FNO/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;2*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;1-16(2,3)13-6-4-5-11(15(13)19)12-9-10(7-8-14(12)18)23-17(20,21)22;2*1-17(2,3)14-7-5-6-12(16(14)19)13-10-11(20-4)8-9-15(13)18;2*1-11(20)12-9-15(13-7-5-6-8-14(13)18)19-16(10-12)17(2,3)4/h5-10H,1-4H3;6-11H,1-5H3;3*5-10H,1-4H3;4-9H,1-3H3;4*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;1-tert-butyl-3-(2-chloro-5-methoxyphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfanylphenyl)-2-fluorobenzene;1-[3-tert-butyl-5-(2-chlorophenyl)-4-fluorophenyl]ethanone;1-[2-tert-butyl-6-(2-chlorophenyl)-4-pyridinyl]ethanone;1-tert-butyl-3-[2-chloro-5-(trifluoromethoxy)phenyl]-2-fluorobenzene;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?

2-(5-acetyl-3-tert-butyl-2-fluorophenyl)benzonitrile;2-(4-acetyl-6-tert-butyl-2-pyridinyl)benzonitrile;1-tert-butyl-3-(2-chloro-5-methoxyphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfanylphenyl)-2-fluorobenzene;1-[3-tert-butyl-5-(2-chlorophenyl)-4-fluorophenyl]ethanone;1-[2-tert-butyl-6-(2-chlorophenyl)-4-pyridinyl]ethanone;1-tert-butyl-3-[2-chloro-5-(trifluoromethoxy)phenyl]-2-fluorobenzene;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 has a molecular weight of 2974.72 g/mol, XLogP of 52.01, 21 rotatable bonds, 0 hydrogen bond donors, and 16 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;1-tert-butyl-3-(2-chloro-5-methoxyphenyl)-2-fluorobenzene;1-tert-butyl-3-(2-chloro-5-methylsulfanylphenyl)-2-fluorobenzene;1-[3-tert-butyl-5-(2-chlorophenyl)-4-fluorophenyl]ethanone;1-[2-tert-butyl-6-(2-chlorophenyl)-4-pyridinyl]ethanone;1-tert-butyl-3-[2-chloro-5-(trifluoromethoxy)phenyl]-2-fluorobenzene;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 is sourced from PubChem (CID 159580211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).