cumene;2,3-dimethylbutane;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;1-fluoro-2-methoxy-4-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;2-methylhexane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;5-methyl-4-propan-2-yl-1,2-oxazole;4-propan-2-ylaniline;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylfuran;1,2,4-trifluoro-5-propan-2-ylbenzene

C136H199F5N8O7S2 — CID 161291023

About cumene;2,3-dimethylbutane;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;1-fluoro-2-methoxy-4-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;2-methylhexane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;5-methyl-4-propan-2-yl-1,2-oxazole;4-propan-2-ylaniline;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylfuran;1,2,4-trifluoro-5-propan-2-ylbenzene

cumene;2,3-dimethylbutane;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;1-fluoro-2-methoxy-4-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;2-methylhexane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;5-methyl-4-propan-2-yl-1,2-oxazole;4-propan-2-ylaniline;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylfuran;1,2,4-trifluoro-5-propan-2-ylbenzene (PubChem CID 161291023) has the molecular formula C136H199F5N8O7S2 and a molecular weight of 2217.26 g/mol. Its IUPAC name is cumene;2,3-dimethylbutane;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;1-fluoro-2-methoxy-4-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;2-methylhexane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;5-methyl-4-propan-2-yl-1,2-oxazole;4-propan-2-ylaniline;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylfuran;1,2,4-trifluoro-5-propan-2-ylbenzene.

Molecular Properties

• Compound Name: cumene;2,3-dimethylbutane;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;1-fluoro-2-methoxy-4-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;2-methylhexane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;5-methyl-4-propan-2-yl-1,2-oxazole;4-propan-2-ylaniline;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylfuran;1,2,4-trifluoro-5-propan-2-ylbenzene
• PubChem CID: 161291023
• Molecular Formula: C136H199F5N8O7S2
• Molecular Weight: 2217.26 g/mol
• Exact Mass: 2215.48
• IUPAC Name: cumene;2,3-dimethylbutane;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;1-fluoro-2-methoxy-4-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;2-methylhexane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;5-methyl-4-propan-2-yl-1,2-oxazole;4-propan-2-ylaniline;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylfuran;1,2,4-trifluoro-5-propan-2-ylbenzene
• SMILES: CC(C)C(C)C.CC(C)c1cc(F)c(F)cc1F.CC(C)c1ccc(N)cc1.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccc2ncsc2c1.CC(C)c1ccccc1.CC(C)c1ccco1.CC(C)c1cn(C)cn1.CC(C)c1nccn1C.CCCCC(C)C.COc1cc(C(C)C)ccc1F.COc1ccc(C(C)C)cc1.COc1cccc(C(C)C)c1.Cc1ccc(F)cc1C(C)C.Cc1nc(C)c(C(C)C)s1.Cc1oncc1C(C)C
• InChI: InChI=1S/C10H13FO.C10H13F.C10H11NS.C10H12O2.2C10H14O.C9H9F3.C9H13N.C9H12.C8H13NS.2C7H12N2.C7H11NO.C7H10O.C7H16.C6H14/c1-7(2)8-4-5-9(11)10(6-8)12-3;1-7(2)10-6-9(11)5-4-8(10)3;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;1-5(2)6-3-8(11)9(12)4-7(6)10;1-7(2)8-3-5-9(10)6-4-8;1-8(2)9-6-4-3-5-7-9;1-5(2)8-6(3)9-7(4)10-8;1-6(2)7-4-9(3)5-8-7;1-6(2)7-8-4-5-9(7)3;1-5(2)7-4-8-9-6(7)3;1-6(2)7-4-3-5-8-7;1-4-5-6-7(2)3;1-5(2)6(3)4/h4-7H,1-3H3;4-7H,1-3H3;3-7H,1-2H3;3-5,7H,6H2,1-2H3;2*4-8H,1-3H3;3-5H,1-2H3;3-7H,10H2,1-2H3;3-8H,1-2H3;5H,1-4H3;2*4-6H,1-3H3;4-5H,1-3H3;3-6H,1-2H3;7H,4-6H2,1-3H3;5-6H,1-4H3
• InChIKey: VGIQHBYVKSFNBK-UHFFFAOYSA-N
• XLogP: 41.85
• TPSA: 172.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2217.26
LogP ≤ 5	41.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cumene;2,3-dimethylbutane;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;1-fluoro-2-methoxy-4-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;2-methylhexane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;5-methyl-4-propan-2-yl-1,2-oxazole;4-propan-2-ylaniline;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylfuran;1,2,4-trifluoro-5-propan-2-ylbenzene?

The IUPAC name of cumene;2,3-dimethylbutane;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;1-fluoro-2-methoxy-4-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;2-methylhexane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;5-methyl-4-propan-2-yl-1,2-oxazole;4-propan-2-ylaniline;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylfuran;1,2,4-trifluoro-5-propan-2-ylbenzene (CID 161291023) is cumene;2,3-dimethylbutane;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;1-fluoro-2-methoxy-4-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;2-methylhexane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;5-methyl-4-propan-2-yl-1,2-oxazole;4-propan-2-ylaniline;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylfuran;1,2,4-trifluoro-5-propan-2-ylbenzene.

What is the SMILES notation for cumene;2,3-dimethylbutane;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;1-fluoro-2-methoxy-4-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;2-methylhexane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;5-methyl-4-propan-2-yl-1,2-oxazole;4-propan-2-ylaniline;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylfuran;1,2,4-trifluoro-5-propan-2-ylbenzene?

The canonical SMILES for cumene;2,3-dimethylbutane;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;1-fluoro-2-methoxy-4-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;2-methylhexane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;5-methyl-4-propan-2-yl-1,2-oxazole;4-propan-2-ylaniline;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylfuran;1,2,4-trifluoro-5-propan-2-ylbenzene is CC(C)C(C)C.CC(C)c1cc(F)c(F)cc1F.CC(C)c1ccc(N)cc1.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccc2ncsc2c1.CC(C)c1ccccc1.CC(C)c1ccco1.CC(C)c1cn(C)cn1.CC(C)c1nccn1C.CCCCC(C)C.COc1cc(C(C)C)ccc1F.COc1ccc(C(C)C)cc1.COc1cccc(C(C)C)c1.Cc1ccc(F)cc1C(C)C.Cc1nc(C)c(C(C)C)s1.Cc1oncc1C(C)C.

What is the InChIKey of cumene;2,3-dimethylbutane;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;1-fluoro-2-methoxy-4-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;2-methylhexane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;5-methyl-4-propan-2-yl-1,2-oxazole;4-propan-2-ylaniline;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylfuran;1,2,4-trifluoro-5-propan-2-ylbenzene?

The InChIKey is VGIQHBYVKSFNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FO.C10H13F.C10H11NS.C10H12O2.2C10H14O.C9H9F3.C9H13N.C9H12.C8H13NS.2C7H12N2.C7H11NO.C7H10O.C7H16.C6H14/c1-7(2)8-4-5-9(11)10(6-8)12-3;1-7(2)10-6-9(11)5-4-8(10)3;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;1-5(2)6-3-8(11)9(12)4-7(6)10;1-7(2)8-3-5-9(10)6-4-8;1-8(2)9-6-4-3-5-7-9;1-5(2)8-6(3)9-7(4)10-8;1-6(2)7-4-9(3)5-8-7;1-6(2)7-8-4-5-9(7)3;1-5(2)7-4-8-9-6(7)3;1-6(2)7-4-3-5-8-7;1-4-5-6-7(2)3;1-5(2)6(3)4/h4-7H,1-3H3;4-7H,1-3H3;3-7H,1-2H3;3-5,7H,6H2,1-2H3;2*4-8H,1-3H3;3-5H,1-2H3;3-7H,10H2,1-2H3;3-8H,1-2H3;5H,1-4H3;2*4-6H,1-3H3;4-5H,1-3H3;3-6H,1-2H3;7H,4-6H2,1-3H3;5-6H,1-4H3.

What are the key properties of cumene;2,3-dimethylbutane;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;1-fluoro-2-methoxy-4-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;2-methylhexane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;5-methyl-4-propan-2-yl-1,2-oxazole;4-propan-2-ylaniline;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylfuran;1,2,4-trifluoro-5-propan-2-ylbenzene?

cumene;2,3-dimethylbutane;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;1-fluoro-2-methoxy-4-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;2-methylhexane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;5-methyl-4-propan-2-yl-1,2-oxazole;4-propan-2-ylaniline;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylfuran;1,2,4-trifluoro-5-propan-2-ylbenzene has a molecular weight of 2217.26 g/mol, XLogP of 41.85, 21 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for cumene;2,3-dimethylbutane;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;1-fluoro-2-methoxy-4-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;2-methylhexane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;5-methyl-4-propan-2-yl-1,2-oxazole;4-propan-2-ylaniline;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylfuran;1,2,4-trifluoro-5-propan-2-ylbenzene is sourced from PubChem (CID 161291023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).