1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-ethylbenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;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;2-tert-butylpyrazine;1-(3,3-dimethylbutyl)pyrrolidine;2,4-di(propan-2-yl)-1,3-thiazole;2-methyl-4-propan-2-yl-1,3-thiazole;2-propan-2-yl-6-pyrrolidin-1-ylpyrazine;4-propan-2-yl-1,3-thiazole

C183H285F6N11OS3 — CID 157241129

About 1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-ethylbenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;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;2-tert-butylpyrazine;1-(3,3-dimethylbutyl)pyrrolidine;2,4-di(propan-2-yl)-1,3-thiazole;2-methyl-4-propan-2-yl-1,3-thiazole;2-propan-2-yl-6-pyrrolidin-1-ylpyrazine;4-propan-2-yl-1,3-thiazole

1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-ethylbenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;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;2-tert-butylpyrazine;1-(3,3-dimethylbutyl)pyrrolidine;2,4-di(propan-2-yl)-1,3-thiazole;2-methyl-4-propan-2-yl-1,3-thiazole;2-propan-2-yl-6-pyrrolidin-1-ylpyrazine;4-propan-2-yl-1,3-thiazole (PubChem CID 157241129) has the molecular formula C183H285F6N11OS3 and a molecular weight of 2865.56 g/mol. Its IUPAC name is 1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-ethylbenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;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;2-tert-butylpyrazine;1-(3,3-dimethylbutyl)pyrrolidine;2,4-di(propan-2-yl)-1,3-thiazole;2-methyl-4-propan-2-yl-1,3-thiazole;2-propan-2-yl-6-pyrrolidin-1-ylpyrazine;4-propan-2-yl-1,3-thiazole.

Molecular Properties

• Compound Name: 1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-ethylbenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;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;2-tert-butylpyrazine;1-(3,3-dimethylbutyl)pyrrolidine;2,4-di(propan-2-yl)-1,3-thiazole;2-methyl-4-propan-2-yl-1,3-thiazole;2-propan-2-yl-6-pyrrolidin-1-ylpyrazine;4-propan-2-yl-1,3-thiazole
• PubChem CID: 157241129
• Molecular Formula: C183H285F6N11OS3
• Molecular Weight: 2865.56 g/mol
• Exact Mass: 2863.17
• IUPAC Name: 1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-ethylbenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;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;2-tert-butylpyrazine;1-(3,3-dimethylbutyl)pyrrolidine;2,4-di(propan-2-yl)-1,3-thiazole;2-methyl-4-propan-2-yl-1,3-thiazole;2-propan-2-yl-6-pyrrolidin-1-ylpyrazine;4-propan-2-yl-1,3-thiazole
• 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)c1ccccc1O.CC(C)(C)c1cnccn1.CC(C)N1CCC(C(C)(C)C)CC1.CC(C)c1ccccc1C(C)(C)C.CC(C)c1cncc(N2CCCC2)n1.CC(C)c1csc(C(C)C)n1.CC(C)c1cscn1.CCc1ccccc1C(C)(C)C.CN1CCC(C(C)(C)C)CC1.Cc1cc(C)cc(C(C)(C)C)c1.Cc1cccc(C)c1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1nc(C(C)C)cs1
• InChI: InChI=1S/C13H20.C12H25N.3C12H18.C11H17N3.C11H16.2C10H12F2.2C10H13F.2C10H21N.C10H14O.C9H15NS.C8H12N2.C7H11NS.C6H9NS/c1-10(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;1-9-7-6-8-10(2)11(9)12(3,4)5;1-5-10-8-6-7-9-11(10)12(2,3)4;1-9(2)10-7-12-8-11(13-10)14-5-3-4-6-14;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)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;1-8(2,3)7-6-9-4-5-10-7;1-5(2)7-4-9-6(3)8-7;1-5(2)6-3-8-4-7-6/h6-10H,1-5H3;10-11H,6-9H2,1-5H3;2*6-8H,1-5H3;6-9H,5H2,1-4H3;7-9H,3-6H2,1-2H3;5-8H,1-4H3;2*4-6H,1-3H3;2*4-7H,1-3H3;9H,5-8H2,1-4H3;4-9H2,1-3H3;4-7,11H,1-3H3;5-7H,1-4H3;4-6H,1-3H3;4-5H,1-3H3;3-5H,1-2H3
• InChIKey: AVFONQDZRAWUDT-UHFFFAOYSA-N
• XLogP: 53.86
• TPSA: 123.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2865.56
LogP ≤ 5	53.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-ethylbenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;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;2-tert-butylpyrazine;1-(3,3-dimethylbutyl)pyrrolidine;2,4-di(propan-2-yl)-1,3-thiazole;2-methyl-4-propan-2-yl-1,3-thiazole;2-propan-2-yl-6-pyrrolidin-1-ylpyrazine;4-propan-2-yl-1,3-thiazole?

The IUPAC name of 1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-ethylbenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;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;2-tert-butylpyrazine;1-(3,3-dimethylbutyl)pyrrolidine;2,4-di(propan-2-yl)-1,3-thiazole;2-methyl-4-propan-2-yl-1,3-thiazole;2-propan-2-yl-6-pyrrolidin-1-ylpyrazine;4-propan-2-yl-1,3-thiazole (CID 157241129) is 1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-ethylbenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;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;2-tert-butylpyrazine;1-(3,3-dimethylbutyl)pyrrolidine;2,4-di(propan-2-yl)-1,3-thiazole;2-methyl-4-propan-2-yl-1,3-thiazole;2-propan-2-yl-6-pyrrolidin-1-ylpyrazine;4-propan-2-yl-1,3-thiazole.

What is the SMILES notation for 1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-ethylbenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;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;2-tert-butylpyrazine;1-(3,3-dimethylbutyl)pyrrolidine;2,4-di(propan-2-yl)-1,3-thiazole;2-methyl-4-propan-2-yl-1,3-thiazole;2-propan-2-yl-6-pyrrolidin-1-ylpyrazine;4-propan-2-yl-1,3-thiazole?

The canonical SMILES for 1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-ethylbenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;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;2-tert-butylpyrazine;1-(3,3-dimethylbutyl)pyrrolidine;2,4-di(propan-2-yl)-1,3-thiazole;2-methyl-4-propan-2-yl-1,3-thiazole;2-propan-2-yl-6-pyrrolidin-1-ylpyrazine;4-propan-2-yl-1,3-thiazole 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)c1ccccc1O.CC(C)(C)c1cnccn1.CC(C)N1CCC(C(C)(C)C)CC1.CC(C)c1ccccc1C(C)(C)C.CC(C)c1cncc(N2CCCC2)n1.CC(C)c1csc(C(C)C)n1.CC(C)c1cscn1.CCc1ccccc1C(C)(C)C.CN1CCC(C(C)(C)C)CC1.Cc1cc(C)cc(C(C)(C)C)c1.Cc1cccc(C)c1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1nc(C(C)C)cs1.

What is the InChIKey of 1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-ethylbenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;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;2-tert-butylpyrazine;1-(3,3-dimethylbutyl)pyrrolidine;2,4-di(propan-2-yl)-1,3-thiazole;2-methyl-4-propan-2-yl-1,3-thiazole;2-propan-2-yl-6-pyrrolidin-1-ylpyrazine;4-propan-2-yl-1,3-thiazole?

The InChIKey is AVFONQDZRAWUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20.C12H25N.3C12H18.C11H17N3.C11H16.2C10H12F2.2C10H13F.2C10H21N.C10H14O.C9H15NS.C8H12N2.C7H11NS.C6H9NS/c1-10(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;1-9-7-6-8-10(2)11(9)12(3,4)5;1-5-10-8-6-7-9-11(10)12(2,3)4;1-9(2)10-7-12-8-11(13-10)14-5-3-4-6-14;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)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;1-8(2,3)7-6-9-4-5-10-7;1-5(2)7-4-9-6(3)8-7;1-5(2)6-3-8-4-7-6/h6-10H,1-5H3;10-11H,6-9H2,1-5H3;2*6-8H,1-5H3;6-9H,5H2,1-4H3;7-9H,3-6H2,1-2H3;5-8H,1-4H3;2*4-6H,1-3H3;2*4-7H,1-3H3;9H,5-8H2,1-4H3;4-9H2,1-3H3;4-7,11H,1-3H3;5-7H,1-4H3;4-6H,1-3H3;4-5H,1-3H3;3-5H,1-2H3.

What are the key properties of 1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-ethylbenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;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;2-tert-butylpyrazine;1-(3,3-dimethylbutyl)pyrrolidine;2,4-di(propan-2-yl)-1,3-thiazole;2-methyl-4-propan-2-yl-1,3-thiazole;2-propan-2-yl-6-pyrrolidin-1-ylpyrazine;4-propan-2-yl-1,3-thiazole?

1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-ethylbenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;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;2-tert-butylpyrazine;1-(3,3-dimethylbutyl)pyrrolidine;2,4-di(propan-2-yl)-1,3-thiazole;2-methyl-4-propan-2-yl-1,3-thiazole;2-propan-2-yl-6-pyrrolidin-1-ylpyrazine;4-propan-2-yl-1,3-thiazole has a molecular weight of 2865.56 g/mol, XLogP of 53.86, 11 rotatable bonds, 1 hydrogen bond donors, and 15 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;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-ethylbenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;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;2-tert-butylpyrazine;1-(3,3-dimethylbutyl)pyrrolidine;2,4-di(propan-2-yl)-1,3-thiazole;2-methyl-4-propan-2-yl-1,3-thiazole;2-propan-2-yl-6-pyrrolidin-1-ylpyrazine;4-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 157241129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).