1,4-difluoro-2-methyl-5-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-2,3-dihydro-1-benzofuran;N-(4-propan-2-ylphenyl)acetamide;(4-propan-2-ylphenyl)methanol;(NE)-N-[(4-propan-2-ylphenyl)methylidene]hydroxylamine;2-propan-2-yl-5-(trifluoromethyl)pyridine

C204H255F6N9O14S2 — CID 172969978

About 1,4-difluoro-2-methyl-5-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-2,3-dihydro-1-benzofuran;N-(4-propan-2-ylphenyl)acetamide;(4-propan-2-ylphenyl)methanol;(NE)-N-[(4-propan-2-ylphenyl)methylidene]hydroxylamine;2-propan-2-yl-5-(trifluoromethyl)pyridine

1,4-difluoro-2-methyl-5-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-2,3-dihydro-1-benzofuran;N-(4-propan-2-ylphenyl)acetamide;(4-propan-2-ylphenyl)methanol;(NE)-N-[(4-propan-2-ylphenyl)methylidene]hydroxylamine;2-propan-2-yl-5-(trifluoromethyl)pyridine (PubChem CID 172969978) has the molecular formula C204H255F6N9O14S2 and a molecular weight of 3235.45 g/mol. Its IUPAC name is 1,4-difluoro-2-methyl-5-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-2,3-dihydro-1-benzofuran;N-(4-propan-2-ylphenyl)acetamide;(4-propan-2-ylphenyl)methanol;(NE)-N-[(4-propan-2-ylphenyl)methylidene]hydroxylamine;2-propan-2-yl-5-(trifluoromethyl)pyridine.

Molecular Properties

• Compound Name: 1,4-difluoro-2-methyl-5-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-2,3-dihydro-1-benzofuran;N-(4-propan-2-ylphenyl)acetamide;(4-propan-2-ylphenyl)methanol;(NE)-N-[(4-propan-2-ylphenyl)methylidene]hydroxylamine;2-propan-2-yl-5-(trifluoromethyl)pyridine
• PubChem CID: 172969978
• Molecular Formula: C204H255F6N9O14S2
• Molecular Weight: 3235.45 g/mol
• Exact Mass: 3232.89
• IUPAC Name: 1,4-difluoro-2-methyl-5-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-2,3-dihydro-1-benzofuran;N-(4-propan-2-ylphenyl)acetamide;(4-propan-2-ylphenyl)methanol;(NE)-N-[(4-propan-2-ylphenyl)methylidene]hydroxylamine;2-propan-2-yl-5-(trifluoromethyl)pyridine
• SMILES: CC(=O)Nc1ccc(C(C)C)cc1.CC(C)c1ccc(/C=N/O)cc1.CC(C)c1ccc(C(F)(F)F)cn1.CC(C)c1ccc(CO)cc1.CC(C)c1ccc2c(c1)CCO2.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccc2ccoc2c1.CC(C)c1ccc2cnoc2c1.CC(C)c1ccc2ncoc2c1.CC(C)c1ccc2ncsc2c1.CC(C)c1ccc2oncc2c1.COc1ccc(C(C)C)cc1.COc1ccc(C(C)C)cc1F.COc1cccc(C(C)C)c1.Cc1cc(F)c(C(C)C)cc1F.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1nc2ccc(C(C)C)cc2o1.Cc1nc2ccc(C(C)C)cc2s1
• InChI: InChI=1S/C11H13NO.C11H15NO.C11H13NS.C11H14O.C11H12O.C10H12F2.C10H13FO.3C10H11NO.C10H13NO.C10H11NS.C10H12O2.3C10H14O.3C10H14.C9H10F3N/c1-7(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;1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-8(2)10-4-3-9-5-6-12-11(9)7-10;1-6(2)8-5-9(11)7(3)4-10(8)12;1-7(2)8-4-5-10(12-3)9(11)6-8;1-7(2)8-3-4-10-9(5-8)6-11-12-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)8-3-4-9-6-11-12-10(9)5-8;1-8(2)10-5-3-9(4-6-10)7-11-12;2*1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)9-5-4-6-10(7-9)11-3;1-8(2)10-5-3-9(7-11)4-6-10;3*1-8(2)10-6-4-9(3)5-7-10;1-6(2)8-4-3-7(5-13-8)9(10,11)12/h4-7H,1-3H3;4-8H,1-3H3,(H,12,13);4-7H,1-3H3;3-4,7-8H,5-6H2,1-2H3;3-8H,1-2H3;4-6H,1-3H3;4-7H,1-3H3;3*3-7H,1-2H3;3-8,12H,1-2H3;3-7H,1-2H3;3-5,7H,6H2,1-2H3;2*4-8H,1-3H3;3-6,8,11H,7H2,1-2H3;3*4-8H,1-3H3;3-6H,1-2H3/b;;;;;;;;;;11-7+
• InChIKey: SEBWLQYUEUXQSF-LYEVBKIBSA-N
• XLogP: 60.36
• TPSA: 293.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 26
• Heavy Atoms: 235
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3235.45
LogP ≤ 5	60.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,4-difluoro-2-methyl-5-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-2,3-dihydro-1-benzofuran;N-(4-propan-2-ylphenyl)acetamide;(4-propan-2-ylphenyl)methanol;(NE)-N-[(4-propan-2-ylphenyl)methylidene]hydroxylamine;2-propan-2-yl-5-(trifluoromethyl)pyridine?

The IUPAC name of 1,4-difluoro-2-methyl-5-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-2,3-dihydro-1-benzofuran;N-(4-propan-2-ylphenyl)acetamide;(4-propan-2-ylphenyl)methanol;(NE)-N-[(4-propan-2-ylphenyl)methylidene]hydroxylamine;2-propan-2-yl-5-(trifluoromethyl)pyridine (CID 172969978) is 1,4-difluoro-2-methyl-5-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-2,3-dihydro-1-benzofuran;N-(4-propan-2-ylphenyl)acetamide;(4-propan-2-ylphenyl)methanol;(NE)-N-[(4-propan-2-ylphenyl)methylidene]hydroxylamine;2-propan-2-yl-5-(trifluoromethyl)pyridine.

What is the SMILES notation for 1,4-difluoro-2-methyl-5-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-2,3-dihydro-1-benzofuran;N-(4-propan-2-ylphenyl)acetamide;(4-propan-2-ylphenyl)methanol;(NE)-N-[(4-propan-2-ylphenyl)methylidene]hydroxylamine;2-propan-2-yl-5-(trifluoromethyl)pyridine?

The canonical SMILES for 1,4-difluoro-2-methyl-5-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-2,3-dihydro-1-benzofuran;N-(4-propan-2-ylphenyl)acetamide;(4-propan-2-ylphenyl)methanol;(NE)-N-[(4-propan-2-ylphenyl)methylidene]hydroxylamine;2-propan-2-yl-5-(trifluoromethyl)pyridine is CC(=O)Nc1ccc(C(C)C)cc1.CC(C)c1ccc(/C=N/O)cc1.CC(C)c1ccc(C(F)(F)F)cn1.CC(C)c1ccc(CO)cc1.CC(C)c1ccc2c(c1)CCO2.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccc2ccoc2c1.CC(C)c1ccc2cnoc2c1.CC(C)c1ccc2ncoc2c1.CC(C)c1ccc2ncsc2c1.CC(C)c1ccc2oncc2c1.COc1ccc(C(C)C)cc1.COc1ccc(C(C)C)cc1F.COc1cccc(C(C)C)c1.Cc1cc(F)c(C(C)C)cc1F.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1nc2ccc(C(C)C)cc2o1.Cc1nc2ccc(C(C)C)cc2s1.

What is the InChIKey of 1,4-difluoro-2-methyl-5-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-2,3-dihydro-1-benzofuran;N-(4-propan-2-ylphenyl)acetamide;(4-propan-2-ylphenyl)methanol;(NE)-N-[(4-propan-2-ylphenyl)methylidene]hydroxylamine;2-propan-2-yl-5-(trifluoromethyl)pyridine?

The InChIKey is SEBWLQYUEUXQSF-LYEVBKIBSA-N. The full InChI is InChI=1S/C11H13NO.C11H15NO.C11H13NS.C11H14O.C11H12O.C10H12F2.C10H13FO.3C10H11NO.C10H13NO.C10H11NS.C10H12O2.3C10H14O.3C10H14.C9H10F3N/c1-7(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;1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-8(2)10-4-3-9-5-6-12-11(9)7-10;1-6(2)8-5-9(11)7(3)4-10(8)12;1-7(2)8-4-5-10(12-3)9(11)6-8;1-7(2)8-3-4-10-9(5-8)6-11-12-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)8-3-4-9-6-11-12-10(9)5-8;1-8(2)10-5-3-9(4-6-10)7-11-12;2*1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)9-5-4-6-10(7-9)11-3;1-8(2)10-5-3-9(7-11)4-6-10;3*1-8(2)10-6-4-9(3)5-7-10;1-6(2)8-4-3-7(5-13-8)9(10,11)12/h4-7H,1-3H3;4-8H,1-3H3,(H,12,13);4-7H,1-3H3;3-4,7-8H,5-6H2,1-2H3;3-8H,1-2H3;4-6H,1-3H3;4-7H,1-3H3;3*3-7H,1-2H3;3-8,12H,1-2H3;3-7H,1-2H3;3-5,7H,6H2,1-2H3;2*4-8H,1-3H3;3-6,8,11H,7H2,1-2H3;3*4-8H,1-3H3;3-6H,1-2H3/b;;;;;;;;;;11-7+;;;;;;;;;.

What are the key properties of 1,4-difluoro-2-methyl-5-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-2,3-dihydro-1-benzofuran;N-(4-propan-2-ylphenyl)acetamide;(4-propan-2-ylphenyl)methanol;(NE)-N-[(4-propan-2-ylphenyl)methylidene]hydroxylamine;2-propan-2-yl-5-(trifluoromethyl)pyridine?

1,4-difluoro-2-methyl-5-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-2,3-dihydro-1-benzofuran;N-(4-propan-2-ylphenyl)acetamide;(4-propan-2-ylphenyl)methanol;(NE)-N-[(4-propan-2-ylphenyl)methylidene]hydroxylamine;2-propan-2-yl-5-(trifluoromethyl)pyridine has a molecular weight of 3235.45 g/mol, XLogP of 60.36, 26 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-difluoro-2-methyl-5-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1-benzofuran;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,2-benzoxazole;6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-2,3-dihydro-1-benzofuran;N-(4-propan-2-ylphenyl)acetamide;(4-propan-2-ylphenyl)methanol;(NE)-N-[(4-propan-2-ylphenyl)methylidene]hydroxylamine;2-propan-2-yl-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 172969978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).