1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;1-tert-butyl-2-ethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;2-tert-butyl-3-methylaniline;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;2-tert-butylphenol;1-tert-butyl-2-propan-2-ylbenzene;4-tert-butyl-1-propan-2-ylpiperidine;1-(3,3-dimethylbutyl)-4-ethylpiperidine;1-(3,3-dimethylbutyl)pyrrolidine;2,4-di(propan-2-yl)-1,3-thiazole;4-methyl-3-propan-2-ylpyridine

C182H288F7N7OS — CID 160587446

About 1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;1-tert-butyl-2-ethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;2-tert-butyl-3-methylaniline;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;2-tert-butylphenol;1-tert-butyl-2-propan-2-ylbenzene;4-tert-butyl-1-propan-2-ylpiperidine;1-(3,3-dimethylbutyl)-4-ethylpiperidine;1-(3,3-dimethylbutyl)pyrrolidine;2,4-di(propan-2-yl)-1,3-thiazole;4-methyl-3-propan-2-ylpyridine

1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;1-tert-butyl-2-ethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;2-tert-butyl-3-methylaniline;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;2-tert-butylphenol;1-tert-butyl-2-propan-2-ylbenzene;4-tert-butyl-1-propan-2-ylpiperidine;1-(3,3-dimethylbutyl)-4-ethylpiperidine;1-(3,3-dimethylbutyl)pyrrolidine;2,4-di(propan-2-yl)-1,3-thiazole;4-methyl-3-propan-2-ylpyridine (PubChem CID 160587446) has the molecular formula C182H288F7N7OS and a molecular weight of 2755.41 g/mol. Its IUPAC name is 1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;1-tert-butyl-2-ethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;2-tert-butyl-3-methylaniline;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;2-tert-butylphenol;1-tert-butyl-2-propan-2-ylbenzene;4-tert-butyl-1-propan-2-ylpiperidine;1-(3,3-dimethylbutyl)-4-ethylpiperidine;1-(3,3-dimethylbutyl)pyrrolidine;2,4-di(propan-2-yl)-1,3-thiazole;4-methyl-3-propan-2-ylpyridine.

Molecular Properties

• Compound Name: 1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;1-tert-butyl-2-ethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;2-tert-butyl-3-methylaniline;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;2-tert-butylphenol;1-tert-butyl-2-propan-2-ylbenzene;4-tert-butyl-1-propan-2-ylpiperidine;1-(3,3-dimethylbutyl)-4-ethylpiperidine;1-(3,3-dimethylbutyl)pyrrolidine;2,4-di(propan-2-yl)-1,3-thiazole;4-methyl-3-propan-2-ylpyridine
• PubChem CID: 160587446
• Molecular Formula: C182H288F7N7OS
• Molecular Weight: 2755.41 g/mol
• Exact Mass: 2753.23
• IUPAC Name: 1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;1-tert-butyl-2-ethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;2-tert-butyl-3-methylaniline;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;2-tert-butylphenol;1-tert-butyl-2-propan-2-ylbenzene;4-tert-butyl-1-propan-2-ylpiperidine;1-(3,3-dimethylbutyl)-4-ethylpiperidine;1-(3,3-dimethylbutyl)pyrrolidine;2,4-di(propan-2-yl)-1,3-thiazole;4-methyl-3-propan-2-ylpyridine
• SMILES: CC(C)(C)CCN1CCCC1.CC(C)(C)c1c(F)cccc1F.CC(C)(C)c1cc(F)cc(F)c1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1ccccc1F.CC(C)(C)c1ccccc1O.CC(C)N1CCC(C(C)(C)C)CC1.CC(C)c1ccccc1C(C)(C)C.CC(C)c1csc(C(C)C)n1.CCC1CCN(CCC(C)(C)C)CC1.CCc1ccccc1C(C)(C)C.CN1CCC(C(C)(C)C)CC1.Cc1cc(C)cc(C(C)(C)C)c1.Cc1cccc(N)c1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1ccncc1C(C)C
• InChI: InChI=1S/C13H27N.C13H20.C12H25N.2C12H18.C11H17N.C11H16.2C10H12F2.3C10H13F.2C10H21N.C10H14O.C9H15NS.C9H13N/c1-5-12-6-9-14(10-7-12)11-8-13(2,3)4;1-10(2)11-8-6-7-9-12(11)13(3,4)5;1-10(2)13-8-6-11(7-9-13)12(3,4)5;1-9-6-10(2)8-11(7-9)12(3,4)5;1-5-10-8-6-7-9-11(10)12(2,3)4;1-8-6-5-7-9(12)10(8)11(2,3)4;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)7-4-8(11)6-9(12)5-7;1-10(2,3)9-7(11)5-4-6-8(9)12;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;1-10(2,3)9-5-7-11(4)8-6-9;1-10(2,3)6-9-11-7-4-5-8-11;1-10(2,3)8-6-4-5-7-9(8)11;1-6(2)8-5-11-9(10-8)7(3)4;1-7(2)9-6-10-5-4-8(9)3/h12H,5-11H2,1-4H3;6-10H,1-5H3;10-11H,6-9H2,1-5H3;6-8H,1-5H3;6-9H,5H2,1-4H3;5-7H,12H2,1-4H3;5-8H,1-4H3;2*4-6H,1-3H3;3*4-7H,1-3H3;9H,5-8H2,1-4H3;4-9H2,1-3H3;4-7,11H,1-3H3;5-7H,1-4H3;4-7H,1-3H3
• InChIKey: RCORWIVMIVMRTI-UHFFFAOYSA-N
• XLogP: 53.50
• TPSA: 84.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2755.41
LogP ≤ 5	53.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;1-tert-butyl-2-ethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;2-tert-butyl-3-methylaniline;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;2-tert-butylphenol;1-tert-butyl-2-propan-2-ylbenzene;4-tert-butyl-1-propan-2-ylpiperidine;1-(3,3-dimethylbutyl)-4-ethylpiperidine;1-(3,3-dimethylbutyl)pyrrolidine;2,4-di(propan-2-yl)-1,3-thiazole;4-methyl-3-propan-2-ylpyridine?

The IUPAC name of 1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;1-tert-butyl-2-ethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;2-tert-butyl-3-methylaniline;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;2-tert-butylphenol;1-tert-butyl-2-propan-2-ylbenzene;4-tert-butyl-1-propan-2-ylpiperidine;1-(3,3-dimethylbutyl)-4-ethylpiperidine;1-(3,3-dimethylbutyl)pyrrolidine;2,4-di(propan-2-yl)-1,3-thiazole;4-methyl-3-propan-2-ylpyridine (CID 160587446) is 1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;1-tert-butyl-2-ethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;2-tert-butyl-3-methylaniline;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;2-tert-butylphenol;1-tert-butyl-2-propan-2-ylbenzene;4-tert-butyl-1-propan-2-ylpiperidine;1-(3,3-dimethylbutyl)-4-ethylpiperidine;1-(3,3-dimethylbutyl)pyrrolidine;2,4-di(propan-2-yl)-1,3-thiazole;4-methyl-3-propan-2-ylpyridine.

What is the SMILES notation for 1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;1-tert-butyl-2-ethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;2-tert-butyl-3-methylaniline;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;2-tert-butylphenol;1-tert-butyl-2-propan-2-ylbenzene;4-tert-butyl-1-propan-2-ylpiperidine;1-(3,3-dimethylbutyl)-4-ethylpiperidine;1-(3,3-dimethylbutyl)pyrrolidine;2,4-di(propan-2-yl)-1,3-thiazole;4-methyl-3-propan-2-ylpyridine?

The canonical SMILES for 1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;1-tert-butyl-2-ethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;2-tert-butyl-3-methylaniline;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;2-tert-butylphenol;1-tert-butyl-2-propan-2-ylbenzene;4-tert-butyl-1-propan-2-ylpiperidine;1-(3,3-dimethylbutyl)-4-ethylpiperidine;1-(3,3-dimethylbutyl)pyrrolidine;2,4-di(propan-2-yl)-1,3-thiazole;4-methyl-3-propan-2-ylpyridine is CC(C)(C)CCN1CCCC1.CC(C)(C)c1c(F)cccc1F.CC(C)(C)c1cc(F)cc(F)c1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1ccccc1F.CC(C)(C)c1ccccc1O.CC(C)N1CCC(C(C)(C)C)CC1.CC(C)c1ccccc1C(C)(C)C.CC(C)c1csc(C(C)C)n1.CCC1CCN(CCC(C)(C)C)CC1.CCc1ccccc1C(C)(C)C.CN1CCC(C(C)(C)C)CC1.Cc1cc(C)cc(C(C)(C)C)c1.Cc1cccc(N)c1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1ccncc1C(C)C.

What is the InChIKey of 1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;1-tert-butyl-2-ethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;2-tert-butyl-3-methylaniline;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;2-tert-butylphenol;1-tert-butyl-2-propan-2-ylbenzene;4-tert-butyl-1-propan-2-ylpiperidine;1-(3,3-dimethylbutyl)-4-ethylpiperidine;1-(3,3-dimethylbutyl)pyrrolidine;2,4-di(propan-2-yl)-1,3-thiazole;4-methyl-3-propan-2-ylpyridine?

The InChIKey is RCORWIVMIVMRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N.C13H20.C12H25N.2C12H18.C11H17N.C11H16.2C10H12F2.3C10H13F.2C10H21N.C10H14O.C9H15NS.C9H13N/c1-5-12-6-9-14(10-7-12)11-8-13(2,3)4;1-10(2)11-8-6-7-9-12(11)13(3,4)5;1-10(2)13-8-6-11(7-9-13)12(3,4)5;1-9-6-10(2)8-11(7-9)12(3,4)5;1-5-10-8-6-7-9-11(10)12(2,3)4;1-8-6-5-7-9(12)10(8)11(2,3)4;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)7-4-8(11)6-9(12)5-7;1-10(2,3)9-7(11)5-4-6-8(9)12;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;1-10(2,3)9-5-7-11(4)8-6-9;1-10(2,3)6-9-11-7-4-5-8-11;1-10(2,3)8-6-4-5-7-9(8)11;1-6(2)8-5-11-9(10-8)7(3)4;1-7(2)9-6-10-5-4-8(9)3/h12H,5-11H2,1-4H3;6-10H,1-5H3;10-11H,6-9H2,1-5H3;6-8H,1-5H3;6-9H,5H2,1-4H3;5-7H,12H2,1-4H3;5-8H,1-4H3;2*4-6H,1-3H3;3*4-7H,1-3H3;9H,5-8H2,1-4H3;4-9H2,1-3H3;4-7,11H,1-3H3;5-7H,1-4H3;4-7H,1-3H3.

What are the key properties of 1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;1-tert-butyl-2-ethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;2-tert-butyl-3-methylaniline;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;2-tert-butylphenol;1-tert-butyl-2-propan-2-ylbenzene;4-tert-butyl-1-propan-2-ylpiperidine;1-(3,3-dimethylbutyl)-4-ethylpiperidine;1-(3,3-dimethylbutyl)pyrrolidine;2,4-di(propan-2-yl)-1,3-thiazole;4-methyl-3-propan-2-ylpyridine?

1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;1-tert-butyl-2-ethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;2-tert-butyl-3-methylaniline;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;2-tert-butylphenol;1-tert-butyl-2-propan-2-ylbenzene;4-tert-butyl-1-propan-2-ylpiperidine;1-(3,3-dimethylbutyl)-4-ethylpiperidine;1-(3,3-dimethylbutyl)pyrrolidine;2,4-di(propan-2-yl)-1,3-thiazole;4-methyl-3-propan-2-ylpyridine has a molecular weight of 2755.41 g/mol, XLogP of 53.50, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;1-tert-butyl-2-ethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;2-tert-butyl-3-methylaniline;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;2-tert-butylphenol;1-tert-butyl-2-propan-2-ylbenzene;4-tert-butyl-1-propan-2-ylpiperidine;1-(3,3-dimethylbutyl)-4-ethylpiperidine;1-(3,3-dimethylbutyl)pyrrolidine;2,4-di(propan-2-yl)-1,3-thiazole;4-methyl-3-propan-2-ylpyridine is sourced from PubChem (CID 160587446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).