bis(tert-butylbenzene);1-tert-butyl-2-chlorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-4-(1,1-difluoroethoxy)benzene;3-tert-butyl-2,3-dihydro-1H-indole;5-tert-butyl-2,4-dimethoxypyrimidine;4-tert-butyl-N,N-dimethylaniline;4-tert-butyl-3,5-dimethyl-1,2-oxazole;1-tert-butyl-2-fluorobenzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;3-tert-butylphenol;1-(3-tert-butylphenyl)ethanone;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethyl)benzene

C188H263ClF11N9O8 — CID 158797938

About bis(tert-butylbenzene);1-tert-butyl-2-chlorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-4-(1,1-difluoroethoxy)benzene;3-tert-butyl-2,3-dihydro-1H-indole;5-tert-butyl-2,4-dimethoxypyrimidine;4-tert-butyl-N,N-dimethylaniline;4-tert-butyl-3,5-dimethyl-1,2-oxazole;1-tert-butyl-2-fluorobenzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;3-tert-butylphenol;1-(3-tert-butylphenyl)ethanone;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethyl)benzene

bis(tert-butylbenzene);1-tert-butyl-2-chlorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-4-(1,1-difluoroethoxy)benzene;3-tert-butyl-2,3-dihydro-1H-indole;5-tert-butyl-2,4-dimethoxypyrimidine;4-tert-butyl-N,N-dimethylaniline;4-tert-butyl-3,5-dimethyl-1,2-oxazole;1-tert-butyl-2-fluorobenzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;3-tert-butylphenol;1-(3-tert-butylphenyl)ethanone;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethyl)benzene (PubChem CID 158797938) has the molecular formula C188H263ClF11N9O8 and a molecular weight of 3021.66 g/mol. Its IUPAC name is bis(tert-butylbenzene);1-tert-butyl-2-chlorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-4-(1,1-difluoroethoxy)benzene;3-tert-butyl-2,3-dihydro-1H-indole;5-tert-butyl-2,4-dimethoxypyrimidine;4-tert-butyl-N,N-dimethylaniline;4-tert-butyl-3,5-dimethyl-1,2-oxazole;1-tert-butyl-2-fluorobenzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;3-tert-butylphenol;1-(3-tert-butylphenyl)ethanone;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethyl)benzene.

Molecular Properties

• Compound Name: bis(tert-butylbenzene);1-tert-butyl-2-chlorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-4-(1,1-difluoroethoxy)benzene;3-tert-butyl-2,3-dihydro-1H-indole;5-tert-butyl-2,4-dimethoxypyrimidine;4-tert-butyl-N,N-dimethylaniline;4-tert-butyl-3,5-dimethyl-1,2-oxazole;1-tert-butyl-2-fluorobenzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;3-tert-butylphenol;1-(3-tert-butylphenyl)ethanone;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethyl)benzene
• PubChem CID: 158797938
• Molecular Formula: C188H263ClF11N9O8
• Molecular Weight: 3021.66 g/mol
• Exact Mass: 3019.00
• IUPAC Name: bis(tert-butylbenzene);1-tert-butyl-2-chlorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-4-(1,1-difluoroethoxy)benzene;3-tert-butyl-2,3-dihydro-1H-indole;5-tert-butyl-2,4-dimethoxypyrimidine;4-tert-butyl-N,N-dimethylaniline;4-tert-butyl-3,5-dimethyl-1,2-oxazole;1-tert-butyl-2-fluorobenzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;3-tert-butylphenol;1-(3-tert-butylphenyl)ethanone;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethyl)benzene
• SMILES: CC(=O)c1cccc(C(C)(C)C)c1.CC(C)(C)C1CNc2ccccc21.CC(C)(C)c1c(F)cccc1F.CC(C)(C)c1cccc(C(F)(F)F)c1.CC(C)(C)c1cccc(O)c1.CC(C)(C)c1cccc(OC(F)(F)F)c1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1Cl.CC(C)(C)c1ccccc1F.CC(C)(C)c1ccccn1.CC(F)(F)Oc1ccc(C(C)(C)C)cc1.CN(C)c1ccc(C(C)(C)C)cc1.COc1ncc(C(C)(C)C)c(OC)n1.COc1ncc(C(C)(C)C)cn1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cn1.Cc1noc(C)c1C(C)(C)C
• InChI: InChI=1S/C12H16F2O.C12H17N.C12H19N.C12H16O.C11H13F3O.C11H13F3.C11H16.C10H13Cl.C10H12F2.C10H13F.C10H16N2O2.C10H15N.C10H14O.2C10H14.C9H14N2O.C9H15NO.C9H13N/c1-11(2,3)9-5-7-10(8-6-9)15-12(4,13)14;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-12(2,3)10-6-8-11(9-7-10)13(4)5;1-9(13)10-6-5-7-11(8-10)12(2,3)4;1-10(2,3)8-5-4-6-9(7-8)15-11(12,13)14;1-10(2,3)8-5-4-6-9(7-8)11(12,13)14;1-9-5-7-10(8-6-9)11(2,3)4;1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)9-7(11)5-4-6-8(9)12;1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)7-6-11-9(14-5)12-8(7)13-4;1-8-5-6-9(7-11-8)10(2,3)4;1-10(2,3)8-5-4-6-9(11)7-8;2*1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)7-5-10-8(12-4)11-6-7;1-6-8(9(3,4)5)7(2)11-10-6;1-9(2,3)8-6-4-5-7-10-8/h5-8H,1-4H3;4-7,10,13H,8H2,1-3H3;6-9H,1-5H3;5-8H,1-4H3;4-7H,1-3H3;4-7H,1-3H3;5-8H,1-4H3;4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;6H,1-5H3;5-7H,1-4H3;4-7,11H,1-3H3;2*4-8H,1-3H3;5-6H,1-4H3;1-5H3;4-7H,1-3H3
• InChIKey: ITCFKXKNWCWZLC-UHFFFAOYSA-N
• XLogP: 54.54
• TPSA: 202.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 217
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3021.66
LogP ≤ 5	54.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of bis(tert-butylbenzene);1-tert-butyl-2-chlorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-4-(1,1-difluoroethoxy)benzene;3-tert-butyl-2,3-dihydro-1H-indole;5-tert-butyl-2,4-dimethoxypyrimidine;4-tert-butyl-N,N-dimethylaniline;4-tert-butyl-3,5-dimethyl-1,2-oxazole;1-tert-butyl-2-fluorobenzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;3-tert-butylphenol;1-(3-tert-butylphenyl)ethanone;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethyl)benzene?

The IUPAC name of bis(tert-butylbenzene);1-tert-butyl-2-chlorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-4-(1,1-difluoroethoxy)benzene;3-tert-butyl-2,3-dihydro-1H-indole;5-tert-butyl-2,4-dimethoxypyrimidine;4-tert-butyl-N,N-dimethylaniline;4-tert-butyl-3,5-dimethyl-1,2-oxazole;1-tert-butyl-2-fluorobenzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;3-tert-butylphenol;1-(3-tert-butylphenyl)ethanone;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethyl)benzene (CID 158797938) is bis(tert-butylbenzene);1-tert-butyl-2-chlorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-4-(1,1-difluoroethoxy)benzene;3-tert-butyl-2,3-dihydro-1H-indole;5-tert-butyl-2,4-dimethoxypyrimidine;4-tert-butyl-N,N-dimethylaniline;4-tert-butyl-3,5-dimethyl-1,2-oxazole;1-tert-butyl-2-fluorobenzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;3-tert-butylphenol;1-(3-tert-butylphenyl)ethanone;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethyl)benzene.

What is the SMILES notation for bis(tert-butylbenzene);1-tert-butyl-2-chlorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-4-(1,1-difluoroethoxy)benzene;3-tert-butyl-2,3-dihydro-1H-indole;5-tert-butyl-2,4-dimethoxypyrimidine;4-tert-butyl-N,N-dimethylaniline;4-tert-butyl-3,5-dimethyl-1,2-oxazole;1-tert-butyl-2-fluorobenzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;3-tert-butylphenol;1-(3-tert-butylphenyl)ethanone;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethyl)benzene?

The canonical SMILES for bis(tert-butylbenzene);1-tert-butyl-2-chlorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-4-(1,1-difluoroethoxy)benzene;3-tert-butyl-2,3-dihydro-1H-indole;5-tert-butyl-2,4-dimethoxypyrimidine;4-tert-butyl-N,N-dimethylaniline;4-tert-butyl-3,5-dimethyl-1,2-oxazole;1-tert-butyl-2-fluorobenzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;3-tert-butylphenol;1-(3-tert-butylphenyl)ethanone;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethyl)benzene is CC(=O)c1cccc(C(C)(C)C)c1.CC(C)(C)C1CNc2ccccc21.CC(C)(C)c1c(F)cccc1F.CC(C)(C)c1cccc(C(F)(F)F)c1.CC(C)(C)c1cccc(O)c1.CC(C)(C)c1cccc(OC(F)(F)F)c1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1Cl.CC(C)(C)c1ccccc1F.CC(C)(C)c1ccccn1.CC(F)(F)Oc1ccc(C(C)(C)C)cc1.CN(C)c1ccc(C(C)(C)C)cc1.COc1ncc(C(C)(C)C)c(OC)n1.COc1ncc(C(C)(C)C)cn1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cn1.Cc1noc(C)c1C(C)(C)C.

What is the InChIKey of bis(tert-butylbenzene);1-tert-butyl-2-chlorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-4-(1,1-difluoroethoxy)benzene;3-tert-butyl-2,3-dihydro-1H-indole;5-tert-butyl-2,4-dimethoxypyrimidine;4-tert-butyl-N,N-dimethylaniline;4-tert-butyl-3,5-dimethyl-1,2-oxazole;1-tert-butyl-2-fluorobenzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;3-tert-butylphenol;1-(3-tert-butylphenyl)ethanone;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethyl)benzene?

The InChIKey is ITCFKXKNWCWZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O.C12H17N.C12H19N.C12H16O.C11H13F3O.C11H13F3.C11H16.C10H13Cl.C10H12F2.C10H13F.C10H16N2O2.C10H15N.C10H14O.2C10H14.C9H14N2O.C9H15NO.C9H13N/c1-11(2,3)9-5-7-10(8-6-9)15-12(4,13)14;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-12(2,3)10-6-8-11(9-7-10)13(4)5;1-9(13)10-6-5-7-11(8-10)12(2,3)4;1-10(2,3)8-5-4-6-9(7-8)15-11(12,13)14;1-10(2,3)8-5-4-6-9(7-8)11(12,13)14;1-9-5-7-10(8-6-9)11(2,3)4;1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)9-7(11)5-4-6-8(9)12;1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)7-6-11-9(14-5)12-8(7)13-4;1-8-5-6-9(7-11-8)10(2,3)4;1-10(2,3)8-5-4-6-9(11)7-8;2*1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)7-5-10-8(12-4)11-6-7;1-6-8(9(3,4)5)7(2)11-10-6;1-9(2,3)8-6-4-5-7-10-8/h5-8H,1-4H3;4-7,10,13H,8H2,1-3H3;6-9H,1-5H3;5-8H,1-4H3;4-7H,1-3H3;4-7H,1-3H3;5-8H,1-4H3;4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;6H,1-5H3;5-7H,1-4H3;4-7,11H,1-3H3;2*4-8H,1-3H3;5-6H,1-4H3;1-5H3;4-7H,1-3H3.

What are the key properties of bis(tert-butylbenzene);1-tert-butyl-2-chlorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-4-(1,1-difluoroethoxy)benzene;3-tert-butyl-2,3-dihydro-1H-indole;5-tert-butyl-2,4-dimethoxypyrimidine;4-tert-butyl-N,N-dimethylaniline;4-tert-butyl-3,5-dimethyl-1,2-oxazole;1-tert-butyl-2-fluorobenzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;3-tert-butylphenol;1-(3-tert-butylphenyl)ethanone;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethyl)benzene?

bis(tert-butylbenzene);1-tert-butyl-2-chlorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-4-(1,1-difluoroethoxy)benzene;3-tert-butyl-2,3-dihydro-1H-indole;5-tert-butyl-2,4-dimethoxypyrimidine;4-tert-butyl-N,N-dimethylaniline;4-tert-butyl-3,5-dimethyl-1,2-oxazole;1-tert-butyl-2-fluorobenzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;3-tert-butylphenol;1-(3-tert-butylphenyl)ethanone;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethyl)benzene has a molecular weight of 3021.66 g/mol, XLogP of 54.54, 8 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for bis(tert-butylbenzene);1-tert-butyl-2-chlorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-4-(1,1-difluoroethoxy)benzene;3-tert-butyl-2,3-dihydro-1H-indole;5-tert-butyl-2,4-dimethoxypyrimidine;4-tert-butyl-N,N-dimethylaniline;4-tert-butyl-3,5-dimethyl-1,2-oxazole;1-tert-butyl-2-fluorobenzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;3-tert-butylphenol;1-(3-tert-butylphenyl)ethanone;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethyl)benzene is sourced from PubChem (CID 158797938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).