2-tert-butylbenzamide;2-tert-butylbenzonitrile;3-tert-butyl-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene

C175H243F3N6O6S — CID 157298929

About 2-tert-butylbenzamide;2-tert-butylbenzonitrile;3-tert-butyl-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene

2-tert-butylbenzamide;2-tert-butylbenzonitrile;3-tert-butyl-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene (PubChem CID 157298929) has the molecular formula C175H243F3N6O6S and a molecular weight of 2615.97 g/mol. Its IUPAC name is 2-tert-butylbenzamide;2-tert-butylbenzonitrile;3-tert-butyl-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene.

Molecular Properties

• Compound Name: 2-tert-butylbenzamide;2-tert-butylbenzonitrile;3-tert-butyl-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene
• PubChem CID: 157298929
• Molecular Formula: C175H243F3N6O6S
• Molecular Weight: 2615.97 g/mol
• Exact Mass: 2613.86
• IUPAC Name: 2-tert-butylbenzamide;2-tert-butylbenzonitrile;3-tert-butyl-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene
• SMILES: CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc(S(C)(=O)=O)cc1.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1ccccc1C#N.CC(C)(C)c1ccccc1C(N)=O.CC(C)(C)c1ccccc1F.CN(C)c1ccc(C(C)(C)C)cc1.CN(C)c1cccc(C(C)(C)C)c1.COc1ccc(C(C)(C)C)cc1.COc1cccc(C(C)(C)C)c1.COc1ccccc1C(C)(C)C.Cc1ccc(C(C)(C)C)cc1.Cc1cccc(C(C)(C)C)c1.Cc1ccccc1C(C)(C)C.[C-]#[N+]c1ccc(C(C)(C)C)cc1.[C-]#[N+]c1cccc(C(C)(C)C)c1
• InChI: InChI=1S/2C12H19N.C11H15NO.3C11H13N.C11H16O2S.3C11H16O.3C11H16.3C10H13F/c1-12(2,3)10-6-8-11(9-7-10)13(4)5;1-12(2,3)10-7-6-8-11(9-10)13(4)5;1-11(2,3)9-7-5-4-6-8(9)10(12)13;1-11(2,3)9-5-7-10(12-4)8-6-9;1-11(2,3)9-6-5-7-10(8-9)12-4;1-11(2,3)10-7-5-4-6-9(10)8-12;1-11(2,3)9-5-7-10(8-6-9)14(4,12)13;1-11(2,3)9-5-7-10(12-4)8-6-9;1-11(2,3)9-6-5-7-10(8-9)12-4;1-11(2,3)9-7-5-6-8-10(9)12-4;1-9-5-7-10(8-6-9)11(2,3)4;1-9-6-5-7-10(8-9)11(2,3)4;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11/h2*6-9H,1-5H3;4-7H,1-3H3,(H2,12,13);2*5-8H,1-3H3;4-7H,1-3H3;5-8H,1-4H3;3*5-8H,1-4H3;3*5-8H,1-4H3;3*4-7H,1-3H3
• InChIKey: BBQXTWULZVLKSO-UHFFFAOYSA-N
• XLogP: 48.72
• TPSA: 143.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2615.97
LogP ≤ 5	48.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylbenzamide;2-tert-butylbenzonitrile;3-tert-butyl-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene?

The IUPAC name of 2-tert-butylbenzamide;2-tert-butylbenzonitrile;3-tert-butyl-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene (CID 157298929) is 2-tert-butylbenzamide;2-tert-butylbenzonitrile;3-tert-butyl-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene.

What is the SMILES notation for 2-tert-butylbenzamide;2-tert-butylbenzonitrile;3-tert-butyl-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene?

The canonical SMILES for 2-tert-butylbenzamide;2-tert-butylbenzonitrile;3-tert-butyl-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene is CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc(S(C)(=O)=O)cc1.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1ccccc1C#N.CC(C)(C)c1ccccc1C(N)=O.CC(C)(C)c1ccccc1F.CN(C)c1ccc(C(C)(C)C)cc1.CN(C)c1cccc(C(C)(C)C)c1.COc1ccc(C(C)(C)C)cc1.COc1cccc(C(C)(C)C)c1.COc1ccccc1C(C)(C)C.Cc1ccc(C(C)(C)C)cc1.Cc1cccc(C(C)(C)C)c1.Cc1ccccc1C(C)(C)C.[C-]#[N+]c1ccc(C(C)(C)C)cc1.[C-]#[N+]c1cccc(C(C)(C)C)c1.

What is the InChIKey of 2-tert-butylbenzamide;2-tert-butylbenzonitrile;3-tert-butyl-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene?

The InChIKey is BBQXTWULZVLKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H19N.C11H15NO.3C11H13N.C11H16O2S.3C11H16O.3C11H16.3C10H13F/c1-12(2,3)10-6-8-11(9-7-10)13(4)5;1-12(2,3)10-7-6-8-11(9-10)13(4)5;1-11(2,3)9-7-5-4-6-8(9)10(12)13;1-11(2,3)9-5-7-10(12-4)8-6-9;1-11(2,3)9-6-5-7-10(8-9)12-4;1-11(2,3)10-7-5-4-6-9(10)8-12;1-11(2,3)9-5-7-10(8-6-9)14(4,12)13;1-11(2,3)9-5-7-10(12-4)8-6-9;1-11(2,3)9-6-5-7-10(8-9)12-4;1-11(2,3)9-7-5-6-8-10(9)12-4;1-9-5-7-10(8-6-9)11(2,3)4;1-9-6-5-7-10(8-9)11(2,3)4;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11/h2*6-9H,1-5H3;4-7H,1-3H3,(H2,12,13);2*5-8H,1-3H3;4-7H,1-3H3;5-8H,1-4H3;3*5-8H,1-4H3;3*5-8H,1-4H3;3*4-7H,1-3H3.

What are the key properties of 2-tert-butylbenzamide;2-tert-butylbenzonitrile;3-tert-butyl-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene?

2-tert-butylbenzamide;2-tert-butylbenzonitrile;3-tert-butyl-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene has a molecular weight of 2615.97 g/mol, XLogP of 48.72, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butylbenzamide;2-tert-butylbenzonitrile;3-tert-butyl-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene is sourced from PubChem (CID 157298929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).