1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylbenzene;pentakis(1-methyl-4-propan-2-ylbenzene);2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;N-methyl-1-(4-propan-2-ylphenyl)methanimine;5-methyl-2-propan-2-ylpyridine;5-propan-2-yl-1-benzofuran;tris(6-propan-2-yl-1-benzofuran);6-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1-benzofuran;5-propan-2-yl-2,3-dihydro-1H-indene;N-(4-propan-2-ylphenyl)acetamide

C223H288F3N5O7S2 — CID 158886029

About 1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylbenzene;pentakis(1-methyl-4-propan-2-ylbenzene);2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;N-methyl-1-(4-propan-2-ylphenyl)methanimine;5-methyl-2-propan-2-ylpyridine;5-propan-2-yl-1-benzofuran;tris(6-propan-2-yl-1-benzofuran);6-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1-benzofuran;5-propan-2-yl-2,3-dihydro-1H-indene;N-(4-propan-2-ylphenyl)acetamide

1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylbenzene;pentakis(1-methyl-4-propan-2-ylbenzene);2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;N-methyl-1-(4-propan-2-ylphenyl)methanimine;5-methyl-2-propan-2-ylpyridine;5-propan-2-yl-1-benzofuran;tris(6-propan-2-yl-1-benzofuran);6-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1-benzofuran;5-propan-2-yl-2,3-dihydro-1H-indene;N-(4-propan-2-ylphenyl)acetamide (PubChem CID 158886029) has the molecular formula C223H288F3N5O7S2 and a molecular weight of 3271.91 g/mol. Its IUPAC name is 1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylbenzene;pentakis(1-methyl-4-propan-2-ylbenzene);2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;N-methyl-1-(4-propan-2-ylphenyl)methanimine;5-methyl-2-propan-2-ylpyridine;5-propan-2-yl-1-benzofuran;tris(6-propan-2-yl-1-benzofuran);6-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1-benzofuran;5-propan-2-yl-2,3-dihydro-1H-indene;N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylbenzene;pentakis(1-methyl-4-propan-2-ylbenzene);2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;N-methyl-1-(4-propan-2-ylphenyl)methanimine;5-methyl-2-propan-2-ylpyridine;5-propan-2-yl-1-benzofuran;tris(6-propan-2-yl-1-benzofuran);6-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1-benzofuran;5-propan-2-yl-2,3-dihydro-1H-indene;N-(4-propan-2-ylphenyl)acetamide
• PubChem CID: 158886029
• Molecular Formula: C223H288F3N5O7S2
• Molecular Weight: 3271.91 g/mol
• Exact Mass: 3269.17
• IUPAC Name: 1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylbenzene;pentakis(1-methyl-4-propan-2-ylbenzene);2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;N-methyl-1-(4-propan-2-ylphenyl)methanimine;5-methyl-2-propan-2-ylpyridine;5-propan-2-yl-1-benzofuran;tris(6-propan-2-yl-1-benzofuran);6-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1-benzofuran;5-propan-2-yl-2,3-dihydro-1H-indene;N-(4-propan-2-ylphenyl)acetamide
• SMILES: C.C/N=C/c1ccc(C(C)C)cc1.CC(=O)Nc1ccc(C(C)C)cc1.CC(C)c1ccc2c(c1)CCC2.CC(C)c1ccc2c(c1)OCC2.CC(C)c1ccc2ccoc2c1.CC(C)c1ccc2ccoc2c1.CC(C)c1ccc2ccoc2c1.CC(C)c1ccc2ccsc2c1.CC(C)c1ccc2occc2c1.CCc1ccc(C(C)C)cc1.Cc1cc(F)c(C(C)C)cc1F.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1F.Cc1ccc(C(C)C)nc1.Cc1cccc(C(C)C)c1.Cc1nc2ccc(C(C)C)cc2o1.Cc1nc2ccc(C(C)C)cc2s1
• InChI: InChI=1S/C12H16.C11H13NO.C11H15NO.C11H13NS.C11H15N.C11H12O.C11H14O.3C11H12O.C11H12S.C11H16.C10H12F2.C10H13F.6C10H14.C9H13N.CH4/c1-9(2)11-7-6-10-4-3-5-12(10)8-11;1-7(2)9-4-5-10-11(6-9)13-8(3)12-10;1-8(2)10-4-6-11(7-5-10)12-9(3)13;1-7(2)9-4-5-10-11(6-9)13-8(3)12-10;1-9(2)11-6-4-10(5-7-11)8-12-3;1-8(2)9-3-4-11-10(7-9)5-6-12-11;5*1-8(2)10-4-3-9-5-6-12-11(9)7-10;1-4-10-5-7-11(8-6-10)9(2)3;1-6(2)8-5-9(11)7(3)4-10(8)12;1-7(2)9-5-4-8(3)10(11)6-9;5*1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;1-7(2)9-5-4-8(3)6-10-9;/h6-9H,3-5H2,1-2H3;4-7H,1-3H3;4-8H,1-3H3,(H,12,13);4-7H,1-3H3;4-9H,1-3H3;3-8H,1-2H3;3-4,7-8H,5-6H2,1-2H3;4*3-8H,1-2H3;5-9H,4H2,1-3H3;4-6H,1-3H3;4-7H,1-3H3;6*4-8H,1-3H3;4-7H,1-3H3;1H4/b;;;;12-8+
• InChIKey: JDQHNTHPOAONKV-MNAHTJBHSA-N
• XLogP: 68.79
• TPSA: 155.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 240
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3271.91
LogP ≤ 5	68.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylbenzene;pentakis(1-methyl-4-propan-2-ylbenzene);2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;N-methyl-1-(4-propan-2-ylphenyl)methanimine;5-methyl-2-propan-2-ylpyridine;5-propan-2-yl-1-benzofuran;tris(6-propan-2-yl-1-benzofuran);6-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1-benzofuran;5-propan-2-yl-2,3-dihydro-1H-indene;N-(4-propan-2-ylphenyl)acetamide?

The IUPAC name of 1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylbenzene;pentakis(1-methyl-4-propan-2-ylbenzene);2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;N-methyl-1-(4-propan-2-ylphenyl)methanimine;5-methyl-2-propan-2-ylpyridine;5-propan-2-yl-1-benzofuran;tris(6-propan-2-yl-1-benzofuran);6-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1-benzofuran;5-propan-2-yl-2,3-dihydro-1H-indene;N-(4-propan-2-ylphenyl)acetamide (CID 158886029) is 1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylbenzene;pentakis(1-methyl-4-propan-2-ylbenzene);2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;N-methyl-1-(4-propan-2-ylphenyl)methanimine;5-methyl-2-propan-2-ylpyridine;5-propan-2-yl-1-benzofuran;tris(6-propan-2-yl-1-benzofuran);6-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1-benzofuran;5-propan-2-yl-2,3-dihydro-1H-indene;N-(4-propan-2-ylphenyl)acetamide.

What is the SMILES notation for 1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylbenzene;pentakis(1-methyl-4-propan-2-ylbenzene);2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;N-methyl-1-(4-propan-2-ylphenyl)methanimine;5-methyl-2-propan-2-ylpyridine;5-propan-2-yl-1-benzofuran;tris(6-propan-2-yl-1-benzofuran);6-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1-benzofuran;5-propan-2-yl-2,3-dihydro-1H-indene;N-(4-propan-2-ylphenyl)acetamide?

The canonical SMILES for 1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylbenzene;pentakis(1-methyl-4-propan-2-ylbenzene);2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;N-methyl-1-(4-propan-2-ylphenyl)methanimine;5-methyl-2-propan-2-ylpyridine;5-propan-2-yl-1-benzofuran;tris(6-propan-2-yl-1-benzofuran);6-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1-benzofuran;5-propan-2-yl-2,3-dihydro-1H-indene;N-(4-propan-2-ylphenyl)acetamide is C.C/N=C/c1ccc(C(C)C)cc1.CC(=O)Nc1ccc(C(C)C)cc1.CC(C)c1ccc2c(c1)CCC2.CC(C)c1ccc2c(c1)OCC2.CC(C)c1ccc2ccoc2c1.CC(C)c1ccc2ccoc2c1.CC(C)c1ccc2ccoc2c1.CC(C)c1ccc2ccsc2c1.CC(C)c1ccc2occc2c1.CCc1ccc(C(C)C)cc1.Cc1cc(F)c(C(C)C)cc1F.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1F.Cc1ccc(C(C)C)nc1.Cc1cccc(C(C)C)c1.Cc1nc2ccc(C(C)C)cc2o1.Cc1nc2ccc(C(C)C)cc2s1.

What is the InChIKey of 1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylbenzene;pentakis(1-methyl-4-propan-2-ylbenzene);2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;N-methyl-1-(4-propan-2-ylphenyl)methanimine;5-methyl-2-propan-2-ylpyridine;5-propan-2-yl-1-benzofuran;tris(6-propan-2-yl-1-benzofuran);6-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1-benzofuran;5-propan-2-yl-2,3-dihydro-1H-indene;N-(4-propan-2-ylphenyl)acetamide?

The InChIKey is JDQHNTHPOAONKV-MNAHTJBHSA-N. The full InChI is InChI=1S/C12H16.C11H13NO.C11H15NO.C11H13NS.C11H15N.C11H12O.C11H14O.3C11H12O.C11H12S.C11H16.C10H12F2.C10H13F.6C10H14.C9H13N.CH4/c1-9(2)11-7-6-10-4-3-5-12(10)8-11;1-7(2)9-4-5-10-11(6-9)13-8(3)12-10;1-8(2)10-4-6-11(7-5-10)12-9(3)13;1-7(2)9-4-5-10-11(6-9)13-8(3)12-10;1-9(2)11-6-4-10(5-7-11)8-12-3;1-8(2)9-3-4-11-10(7-9)5-6-12-11;5*1-8(2)10-4-3-9-5-6-12-11(9)7-10;1-4-10-5-7-11(8-6-10)9(2)3;1-6(2)8-5-9(11)7(3)4-10(8)12;1-7(2)9-5-4-8(3)10(11)6-9;5*1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;1-7(2)9-5-4-8(3)6-10-9;/h6-9H,3-5H2,1-2H3;4-7H,1-3H3;4-8H,1-3H3,(H,12,13);4-7H,1-3H3;4-9H,1-3H3;3-8H,1-2H3;3-4,7-8H,5-6H2,1-2H3;4*3-8H,1-2H3;5-9H,4H2,1-3H3;4-6H,1-3H3;4-7H,1-3H3;6*4-8H,1-3H3;4-7H,1-3H3;1H4/b;;;;12-8+;;;;;;;;;;;;;;;;;.

What are the key properties of 1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylbenzene;pentakis(1-methyl-4-propan-2-ylbenzene);2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;N-methyl-1-(4-propan-2-ylphenyl)methanimine;5-methyl-2-propan-2-ylpyridine;5-propan-2-yl-1-benzofuran;tris(6-propan-2-yl-1-benzofuran);6-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1-benzofuran;5-propan-2-yl-2,3-dihydro-1H-indene;N-(4-propan-2-ylphenyl)acetamide?

1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylbenzene;pentakis(1-methyl-4-propan-2-ylbenzene);2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;N-methyl-1-(4-propan-2-ylphenyl)methanimine;5-methyl-2-propan-2-ylpyridine;5-propan-2-yl-1-benzofuran;tris(6-propan-2-yl-1-benzofuran);6-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1-benzofuran;5-propan-2-yl-2,3-dihydro-1H-indene;N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 3271.91 g/mol, XLogP of 68.79, 24 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylbenzene;pentakis(1-methyl-4-propan-2-ylbenzene);2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;N-methyl-1-(4-propan-2-ylphenyl)methanimine;5-methyl-2-propan-2-ylpyridine;5-propan-2-yl-1-benzofuran;tris(6-propan-2-yl-1-benzofuran);6-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1-benzofuran;5-propan-2-yl-2,3-dihydro-1H-indene;N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 158886029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).