2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;3-tert-butyl-2-chloropyridine;2-tert-butyl-N,N-dimethylaniline;3-tert-butyl-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;4-tert-butyl-2-fluoropyridine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;2-tert-butyl-6-methoxypyridine;4-tert-butyl-2-methylpyridine;4-tert-butylpyridine;5-tert-butylpyrimidine;1-tert-butyl-2-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-4-(trifluoromethoxy)benzene

C190H262ClF10N13O7 — CID 163665946

About 2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;3-tert-butyl-2-chloropyridine;2-tert-butyl-N,N-dimethylaniline;3-tert-butyl-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;4-tert-butyl-2-fluoropyridine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;2-tert-butyl-6-methoxypyridine;4-tert-butyl-2-methylpyridine;4-tert-butylpyridine;5-tert-butylpyrimidine;1-tert-butyl-2-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-4-(trifluoromethoxy)benzene

2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;3-tert-butyl-2-chloropyridine;2-tert-butyl-N,N-dimethylaniline;3-tert-butyl-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;4-tert-butyl-2-fluoropyridine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;2-tert-butyl-6-methoxypyridine;4-tert-butyl-2-methylpyridine;4-tert-butylpyridine;5-tert-butylpyrimidine;1-tert-butyl-2-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-4-(trifluoromethoxy)benzene (PubChem CID 163665946) has the molecular formula C190H262ClF10N13O7 and a molecular weight of 3065.70 g/mol. Its IUPAC name is 2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;3-tert-butyl-2-chloropyridine;2-tert-butyl-N,N-dimethylaniline;3-tert-butyl-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;4-tert-butyl-2-fluoropyridine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;2-tert-butyl-6-methoxypyridine;4-tert-butyl-2-methylpyridine;4-tert-butylpyridine;5-tert-butylpyrimidine;1-tert-butyl-2-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-4-(trifluoromethoxy)benzene.

Molecular Properties

• Compound Name: 2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;3-tert-butyl-2-chloropyridine;2-tert-butyl-N,N-dimethylaniline;3-tert-butyl-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;4-tert-butyl-2-fluoropyridine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;2-tert-butyl-6-methoxypyridine;4-tert-butyl-2-methylpyridine;4-tert-butylpyridine;5-tert-butylpyrimidine;1-tert-butyl-2-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-4-(trifluoromethoxy)benzene
• PubChem CID: 163665946
• Molecular Formula: C190H262ClF10N13O7
• Molecular Weight: 3065.70 g/mol
• Exact Mass: 3063.01
• IUPAC Name: 2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;3-tert-butyl-2-chloropyridine;2-tert-butyl-N,N-dimethylaniline;3-tert-butyl-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;4-tert-butyl-2-fluoropyridine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;2-tert-butyl-6-methoxypyridine;4-tert-butyl-2-methylpyridine;4-tert-butylpyridine;5-tert-butylpyrimidine;1-tert-butyl-2-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-4-(trifluoromethoxy)benzene
• SMILES: CC(C)(C)c1ccc(C#N)cc1.CC(C)(C)c1ccc(OC(F)(F)F)cc1.CC(C)(C)c1cccc(C#N)c1.CC(C)(C)c1cccc(OC(F)(F)F)c1.CC(C)(C)c1ccccc1C#N.CC(C)(C)c1ccccc1OC(F)(F)F.CC(C)(C)c1cccnc1Cl.CC(C)(C)c1ccnc(F)c1.CC(C)(C)c1ccncc1.CC(C)(C)c1cncnc1.CN(C)c1ccc(C(C)(C)C)cc1.CN(C)c1cccc(C(C)(C)C)c1.CN(C)c1ccccc1C(C)(C)C.COc1ccc(C(C)(C)C)cc1.COc1cccc(C(C)(C)C)c1.COc1cccc(C(C)(C)C)n1.COc1ccccc1C(C)(C)C.Cc1cc(C(C)(C)C)ccn1
• InChI: InChI=1S/3C12H19N.3C11H13F3O.3C11H13N.3C11H16O.C10H15NO.C10H15N.C9H12ClN.C9H12FN.C9H13N.C8H12N2/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;1-12(2,3)10-8-6-7-9-11(10)13(4)5;1-10(2,3)8-4-6-9(7-5-8)15-11(12,13)14;1-10(2,3)8-5-4-6-9(7-8)15-11(12,13)14;1-10(2,3)8-6-4-5-7-9(8)15-11(12,13)14;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;1-11(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;1-10(2,3)8-6-5-7-9(11-8)12-4;1-8-7-9(5-6-11-8)10(2,3)4;1-9(2,3)7-5-4-6-11-8(7)10;1-9(2,3)7-4-5-11-8(10)6-7;1-9(2,3)8-4-6-10-7-5-8;1-8(2,3)7-4-9-6-10-5-7/h3*6-9H,1-5H3;3*4-7H,1-3H3;3*4-7H,1-3H3;3*5-8H,1-4H3;5-7H,1-4H3;5-7H,1-4H3;2*4-6H,1-3H3;4-7H,1-3H3;4-6H,1-3H3
• InChIKey: IYLHBXRTGAHRPF-UHFFFAOYSA-N
• XLogP: 53.12
• TPSA: 235.93 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 221
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3065.70
LogP ≤ 5	53.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;3-tert-butyl-2-chloropyridine;2-tert-butyl-N,N-dimethylaniline;3-tert-butyl-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;4-tert-butyl-2-fluoropyridine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;2-tert-butyl-6-methoxypyridine;4-tert-butyl-2-methylpyridine;4-tert-butylpyridine;5-tert-butylpyrimidine;1-tert-butyl-2-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-4-(trifluoromethoxy)benzene?

The IUPAC name of 2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;3-tert-butyl-2-chloropyridine;2-tert-butyl-N,N-dimethylaniline;3-tert-butyl-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;4-tert-butyl-2-fluoropyridine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;2-tert-butyl-6-methoxypyridine;4-tert-butyl-2-methylpyridine;4-tert-butylpyridine;5-tert-butylpyrimidine;1-tert-butyl-2-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-4-(trifluoromethoxy)benzene (CID 163665946) is 2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;3-tert-butyl-2-chloropyridine;2-tert-butyl-N,N-dimethylaniline;3-tert-butyl-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;4-tert-butyl-2-fluoropyridine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;2-tert-butyl-6-methoxypyridine;4-tert-butyl-2-methylpyridine;4-tert-butylpyridine;5-tert-butylpyrimidine;1-tert-butyl-2-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-4-(trifluoromethoxy)benzene.

What is the SMILES notation for 2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;3-tert-butyl-2-chloropyridine;2-tert-butyl-N,N-dimethylaniline;3-tert-butyl-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;4-tert-butyl-2-fluoropyridine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;2-tert-butyl-6-methoxypyridine;4-tert-butyl-2-methylpyridine;4-tert-butylpyridine;5-tert-butylpyrimidine;1-tert-butyl-2-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-4-(trifluoromethoxy)benzene?

The canonical SMILES for 2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;3-tert-butyl-2-chloropyridine;2-tert-butyl-N,N-dimethylaniline;3-tert-butyl-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;4-tert-butyl-2-fluoropyridine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;2-tert-butyl-6-methoxypyridine;4-tert-butyl-2-methylpyridine;4-tert-butylpyridine;5-tert-butylpyrimidine;1-tert-butyl-2-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-4-(trifluoromethoxy)benzene is CC(C)(C)c1ccc(C#N)cc1.CC(C)(C)c1ccc(OC(F)(F)F)cc1.CC(C)(C)c1cccc(C#N)c1.CC(C)(C)c1cccc(OC(F)(F)F)c1.CC(C)(C)c1ccccc1C#N.CC(C)(C)c1ccccc1OC(F)(F)F.CC(C)(C)c1cccnc1Cl.CC(C)(C)c1ccnc(F)c1.CC(C)(C)c1ccncc1.CC(C)(C)c1cncnc1.CN(C)c1ccc(C(C)(C)C)cc1.CN(C)c1cccc(C(C)(C)C)c1.CN(C)c1ccccc1C(C)(C)C.COc1ccc(C(C)(C)C)cc1.COc1cccc(C(C)(C)C)c1.COc1cccc(C(C)(C)C)n1.COc1ccccc1C(C)(C)C.Cc1cc(C(C)(C)C)ccn1.

What is the InChIKey of 2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;3-tert-butyl-2-chloropyridine;2-tert-butyl-N,N-dimethylaniline;3-tert-butyl-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;4-tert-butyl-2-fluoropyridine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;2-tert-butyl-6-methoxypyridine;4-tert-butyl-2-methylpyridine;4-tert-butylpyridine;5-tert-butylpyrimidine;1-tert-butyl-2-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-4-(trifluoromethoxy)benzene?

The InChIKey is IYLHBXRTGAHRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H19N.3C11H13F3O.3C11H13N.3C11H16O.C10H15NO.C10H15N.C9H12ClN.C9H12FN.C9H13N.C8H12N2/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;1-12(2,3)10-8-6-7-9-11(10)13(4)5;1-10(2,3)8-4-6-9(7-5-8)15-11(12,13)14;1-10(2,3)8-5-4-6-9(7-8)15-11(12,13)14;1-10(2,3)8-6-4-5-7-9(8)15-11(12,13)14;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;1-11(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;1-10(2,3)8-6-5-7-9(11-8)12-4;1-8-7-9(5-6-11-8)10(2,3)4;1-9(2,3)7-5-4-6-11-8(7)10;1-9(2,3)7-4-5-11-8(10)6-7;1-9(2,3)8-4-6-10-7-5-8;1-8(2,3)7-4-9-6-10-5-7/h3*6-9H,1-5H3;3*4-7H,1-3H3;3*4-7H,1-3H3;3*5-8H,1-4H3;5-7H,1-4H3;5-7H,1-4H3;2*4-6H,1-3H3;4-7H,1-3H3;4-6H,1-3H3.

What are the key properties of 2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;3-tert-butyl-2-chloropyridine;2-tert-butyl-N,N-dimethylaniline;3-tert-butyl-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;4-tert-butyl-2-fluoropyridine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;2-tert-butyl-6-methoxypyridine;4-tert-butyl-2-methylpyridine;4-tert-butylpyridine;5-tert-butylpyrimidine;1-tert-butyl-2-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-4-(trifluoromethoxy)benzene?

2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;3-tert-butyl-2-chloropyridine;2-tert-butyl-N,N-dimethylaniline;3-tert-butyl-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;4-tert-butyl-2-fluoropyridine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;2-tert-butyl-6-methoxypyridine;4-tert-butyl-2-methylpyridine;4-tert-butylpyridine;5-tert-butylpyrimidine;1-tert-butyl-2-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-4-(trifluoromethoxy)benzene has a molecular weight of 3065.70 g/mol, XLogP of 53.12, 10 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butylbenzonitrile;3-tert-butylbenzonitrile;4-tert-butylbenzonitrile;3-tert-butyl-2-chloropyridine;2-tert-butyl-N,N-dimethylaniline;3-tert-butyl-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;4-tert-butyl-2-fluoropyridine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;2-tert-butyl-6-methoxypyridine;4-tert-butyl-2-methylpyridine;4-tert-butylpyridine;5-tert-butylpyrimidine;1-tert-butyl-2-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 163665946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).