2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-fluoro-2-phenylbenzene;4-tert-butyl-1-fluoro-2-phenylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-4-phenylnaphthalene;2-tert-butyl-6-phenylnaphthalene

C₁₄₃H₁₅₈F₃N₃ — CID 160516297

About 2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-fluoro-2-phenylbenzene;4-tert-butyl-1-fluoro-2-phenylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-4-phenylnaphthalene;2-tert-butyl-6-phenylnaphthalene

2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-fluoro-2-phenylbenzene;4-tert-butyl-1-fluoro-2-phenylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-4-phenylnaphthalene;2-tert-butyl-6-phenylnaphthalene (PubChem CID 160516297) has the molecular formula C₁₄₃H₁₅₈F₃N₃ and a molecular weight of 1975.85 g/mol. Its IUPAC name is 2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-fluoro-2-phenylbenzene;4-tert-butyl-1-fluoro-2-phenylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-4-phenylnaphthalene;2-tert-butyl-6-phenylnaphthalene.

Molecular Properties

• Compound Name: 2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-fluoro-2-phenylbenzene;4-tert-butyl-1-fluoro-2-phenylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-4-phenylnaphthalene;2-tert-butyl-6-phenylnaphthalene
• PubChem CID: 160516297
• Molecular Formula: C₁₄₃H₁₅₈F₃N₃
• Molecular Weight: 1975.85 g/mol
• Exact Mass: 1974.24
• IUPAC Name: 2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-fluoro-2-phenylbenzene;4-tert-butyl-1-fluoro-2-phenylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-4-phenylnaphthalene;2-tert-butyl-6-phenylnaphthalene
• SMILES: CC(C)(C)c1ccc(-c2ccccc2)c2ccccc12.CC(C)(C)c1ccc(C#N)cc1.CC(C)(C)c1ccc(F)c(-c2ccccc2)c1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc(F)cc1-c1ccccc1.CC(C)(C)c1ccc2cc(-c3ccccc3)ccc2c1.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1cccc(C#N)c1.CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1ccccc1C#N
• InChI: InChI=1S/2C20H20.2C16H17F.2C14H16.3C11H13N.C10H13F/c1-20(2,3)19-14-13-16(15-9-5-4-6-10-15)17-11-7-8-12-18(17)19;1-20(2,3)19-12-11-17-13-16(9-10-18(17)14-19)15-7-5-4-6-8-15;1-16(2,3)15-10-9-13(17)11-14(15)12-7-5-4-6-8-12;1-16(2,3)13-9-10-15(17)14(11-13)12-7-5-4-6-8-12;1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-11(2,3)10-6-4-9(8-12)5-7-10;1-11(2,3)10-6-4-5-9(7-10)8-12;1-11(2,3)10-7-5-4-6-9(10)8-12;1-10(2,3)8-4-6-9(11)7-5-8/h2*4-14H,1-3H3;2*4-11H,1-3H3;2*4-10H,1-3H3;3*4-7H,1-3H3;4-7H,1-3H3
• InChIKey: QTRVXKHTGIUSGP-UHFFFAOYSA-N
• XLogP: 41.15
• TPSA: 71.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1975.85
LogP ≤ 5	41.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-fluoro-2-phenylbenzene;4-tert-butyl-1-fluoro-2-phenylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-4-phenylnaphthalene;2-tert-butyl-6-phenylnaphthalene?

The IUPAC name of 2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-fluoro-2-phenylbenzene;4-tert-butyl-1-fluoro-2-phenylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-4-phenylnaphthalene;2-tert-butyl-6-phenylnaphthalene (CID 160516297) is 2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-fluoro-2-phenylbenzene;4-tert-butyl-1-fluoro-2-phenylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-4-phenylnaphthalene;2-tert-butyl-6-phenylnaphthalene.

What is the SMILES notation for 2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-fluoro-2-phenylbenzene;4-tert-butyl-1-fluoro-2-phenylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-4-phenylnaphthalene;2-tert-butyl-6-phenylnaphthalene?

The canonical SMILES for 2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-fluoro-2-phenylbenzene;4-tert-butyl-1-fluoro-2-phenylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-4-phenylnaphthalene;2-tert-butyl-6-phenylnaphthalene is CC(C)(C)c1ccc(-c2ccccc2)c2ccccc12.CC(C)(C)c1ccc(C#N)cc1.CC(C)(C)c1ccc(F)c(-c2ccccc2)c1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc(F)cc1-c1ccccc1.CC(C)(C)c1ccc2cc(-c3ccccc3)ccc2c1.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1cccc(C#N)c1.CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1ccccc1C#N.

What is the InChIKey of 2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-fluoro-2-phenylbenzene;4-tert-butyl-1-fluoro-2-phenylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-4-phenylnaphthalene;2-tert-butyl-6-phenylnaphthalene?

The InChIKey is QTRVXKHTGIUSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H20.2C16H17F.2C14H16.3C11H13N.C10H13F/c1-20(2,3)19-14-13-16(15-9-5-4-6-10-15)17-11-7-8-12-18(17)19;1-20(2,3)19-12-11-17-13-16(9-10-18(17)14-19)15-7-5-4-6-8-15;1-16(2,3)15-10-9-13(17)11-14(15)12-7-5-4-6-8-12;1-16(2,3)13-9-10-15(17)14(11-13)12-7-5-4-6-8-12;1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-11(2,3)10-6-4-9(8-12)5-7-10;1-11(2,3)10-6-4-5-9(7-10)8-12;1-11(2,3)10-7-5-4-6-9(10)8-12;1-10(2,3)8-4-6-9(11)7-5-8/h2*4-14H,1-3H3;2*4-11H,1-3H3;2*4-10H,1-3H3;3*4-7H,1-3H3;4-7H,1-3H3.

What are the key properties of 2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-fluoro-2-phenylbenzene;4-tert-butyl-1-fluoro-2-phenylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-4-phenylnaphthalene;2-tert-butyl-6-phenylnaphthalene?

2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-fluoro-2-phenylbenzene;4-tert-butyl-1-fluoro-2-phenylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-4-phenylnaphthalene;2-tert-butyl-6-phenylnaphthalene has a molecular weight of 1975.85 g/mol, XLogP of 41.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-fluoro-2-phenylbenzene;4-tert-butyl-1-fluoro-2-phenylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-4-phenylnaphthalene;2-tert-butyl-6-phenylnaphthalene is sourced from PubChem (CID 160516297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160516297 — identifiers, structure, computed properties (public domain)

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