1,3-difluoro-2-methyl-5-propan-2-ylbenzene;3-hydroxy-4-methylidene-2-propan-2-ylcyclobut-2-en-1-one;1-methoxy-1-propan-2-ylcyclobutane;1-methoxy-1-propan-2-ylcyclopropane;3-methyl-4-propan-2-yl-1,2-dihydropyrrol-5-one;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;3-methyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-propan-2-yl-1,2,4-triazole;4-propan-2-yl-1,2-dihydroimidazol-5-one;2-propan-2-yl-4H-imidazole;5-propan-2-yl-1H-1,2,4-triazole

C83H136F2N16O9 — CID 157479560

About 1,3-difluoro-2-methyl-5-propan-2-ylbenzene;3-hydroxy-4-methylidene-2-propan-2-ylcyclobut-2-en-1-one;1-methoxy-1-propan-2-ylcyclobutane;1-methoxy-1-propan-2-ylcyclopropane;3-methyl-4-propan-2-yl-1,2-dihydropyrrol-5-one;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;3-methyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-propan-2-yl-1,2,4-triazole;4-propan-2-yl-1,2-dihydroimidazol-5-one;2-propan-2-yl-4H-imidazole;5-propan-2-yl-1H-1,2,4-triazole

1,3-difluoro-2-methyl-5-propan-2-ylbenzene;3-hydroxy-4-methylidene-2-propan-2-ylcyclobut-2-en-1-one;1-methoxy-1-propan-2-ylcyclobutane;1-methoxy-1-propan-2-ylcyclopropane;3-methyl-4-propan-2-yl-1,2-dihydropyrrol-5-one;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;3-methyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-propan-2-yl-1,2,4-triazole;4-propan-2-yl-1,2-dihydroimidazol-5-one;2-propan-2-yl-4H-imidazole;5-propan-2-yl-1H-1,2,4-triazole (PubChem CID 157479560) has the molecular formula C83H136F2N16O9 and a molecular weight of 1540.10 g/mol. Its IUPAC name is 1,3-difluoro-2-methyl-5-propan-2-ylbenzene;3-hydroxy-4-methylidene-2-propan-2-ylcyclobut-2-en-1-one;1-methoxy-1-propan-2-ylcyclobutane;1-methoxy-1-propan-2-ylcyclopropane;3-methyl-4-propan-2-yl-1,2-dihydropyrrol-5-one;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;3-methyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-propan-2-yl-1,2,4-triazole;4-propan-2-yl-1,2-dihydroimidazol-5-one;2-propan-2-yl-4H-imidazole;5-propan-2-yl-1H-1,2,4-triazole.

Molecular Properties

• Compound Name: 1,3-difluoro-2-methyl-5-propan-2-ylbenzene;3-hydroxy-4-methylidene-2-propan-2-ylcyclobut-2-en-1-one;1-methoxy-1-propan-2-ylcyclobutane;1-methoxy-1-propan-2-ylcyclopropane;3-methyl-4-propan-2-yl-1,2-dihydropyrrol-5-one;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;3-methyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-propan-2-yl-1,2,4-triazole;4-propan-2-yl-1,2-dihydroimidazol-5-one;2-propan-2-yl-4H-imidazole;5-propan-2-yl-1H-1,2,4-triazole
• PubChem CID: 157479560
• Molecular Formula: C83H136F2N16O9
• Molecular Weight: 1540.10 g/mol
• Exact Mass: 1539.06
• IUPAC Name: 1,3-difluoro-2-methyl-5-propan-2-ylbenzene;3-hydroxy-4-methylidene-2-propan-2-ylcyclobut-2-en-1-one;1-methoxy-1-propan-2-ylcyclobutane;1-methoxy-1-propan-2-ylcyclopropane;3-methyl-4-propan-2-yl-1,2-dihydropyrrol-5-one;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;3-methyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-propan-2-yl-1,2,4-triazole;4-propan-2-yl-1,2-dihydroimidazol-5-one;2-propan-2-yl-4H-imidazole;5-propan-2-yl-1H-1,2,4-triazole
• SMILES: C=C1C(=O)C(C(C)C)=C1O.CC(C)C1=NCC=N1.CC(C)C1=NCNC1=O.CC(C)c1ncn[nH]1.CC(C)c1ncnn1C.CC1=C(C(C)C)C(=O)NC1.COC1(C(C)C)CC1.COC1(C(C)C)CCC1.Cc1c(F)cc(C(C)C)cc1F.Cc1cc(C(C)C)on1.Cc1nnc(C(C)C)o1.Cc1noc(C(C)C)n1
• InChI: InChI=1S/C10H12F2.C8H13NO.C8H10O2.C8H16O.C7H11NO.C7H14O.C6H11N3.3C6H10N2O.C6H10N2.C5H9N3/c1-6(2)8-4-9(11)7(3)10(12)5-8;1-5(2)7-6(3)4-9-8(7)10;1-4(2)6-7(9)5(3)8(6)10;1-7(2)8(9-3)5-4-6-8;1-5(2)7-4-6(3)8-9-7;1-6(2)7(8-3)4-5-7;1-5(2)6-7-4-8-9(6)3;1-4(2)5-6(9)8-3-7-5;1-4(2)6-8-7-5(3)9-6;1-4(2)6-7-5(3)8-9-6;1-5(2)6-7-3-4-8-6;1-4(2)5-6-3-7-8-5/h4-6H,1-3H3;5H,4H2,1-3H3,(H,9,10);4,9H,3H2,1-2H3;7H,4-6H2,1-3H3;4-5H,1-3H3;6H,4-5H2,1-3H3;4-5H,1-3H3;4H,3H2,1-2H3,(H,8,9);2*4H,1-3H3;3,5H,4H2,1-2H3;3-4H,1-2H3,(H,6,7,8)
• InChIKey: BVZSNFMZFXJODT-UHFFFAOYSA-N
• XLogP: 18.38
• TPSA: 327.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1540.10
LogP ≤ 5	18.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-methyl-5-propan-2-ylbenzene;3-hydroxy-4-methylidene-2-propan-2-ylcyclobut-2-en-1-one;1-methoxy-1-propan-2-ylcyclobutane;1-methoxy-1-propan-2-ylcyclopropane;3-methyl-4-propan-2-yl-1,2-dihydropyrrol-5-one;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;3-methyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-propan-2-yl-1,2,4-triazole;4-propan-2-yl-1,2-dihydroimidazol-5-one;2-propan-2-yl-4H-imidazole;5-propan-2-yl-1H-1,2,4-triazole?

The IUPAC name of 1,3-difluoro-2-methyl-5-propan-2-ylbenzene;3-hydroxy-4-methylidene-2-propan-2-ylcyclobut-2-en-1-one;1-methoxy-1-propan-2-ylcyclobutane;1-methoxy-1-propan-2-ylcyclopropane;3-methyl-4-propan-2-yl-1,2-dihydropyrrol-5-one;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;3-methyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-propan-2-yl-1,2,4-triazole;4-propan-2-yl-1,2-dihydroimidazol-5-one;2-propan-2-yl-4H-imidazole;5-propan-2-yl-1H-1,2,4-triazole (CID 157479560) is 1,3-difluoro-2-methyl-5-propan-2-ylbenzene;3-hydroxy-4-methylidene-2-propan-2-ylcyclobut-2-en-1-one;1-methoxy-1-propan-2-ylcyclobutane;1-methoxy-1-propan-2-ylcyclopropane;3-methyl-4-propan-2-yl-1,2-dihydropyrrol-5-one;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;3-methyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-propan-2-yl-1,2,4-triazole;4-propan-2-yl-1,2-dihydroimidazol-5-one;2-propan-2-yl-4H-imidazole;5-propan-2-yl-1H-1,2,4-triazole.

What is the SMILES notation for 1,3-difluoro-2-methyl-5-propan-2-ylbenzene;3-hydroxy-4-methylidene-2-propan-2-ylcyclobut-2-en-1-one;1-methoxy-1-propan-2-ylcyclobutane;1-methoxy-1-propan-2-ylcyclopropane;3-methyl-4-propan-2-yl-1,2-dihydropyrrol-5-one;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;3-methyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-propan-2-yl-1,2,4-triazole;4-propan-2-yl-1,2-dihydroimidazol-5-one;2-propan-2-yl-4H-imidazole;5-propan-2-yl-1H-1,2,4-triazole?

The canonical SMILES for 1,3-difluoro-2-methyl-5-propan-2-ylbenzene;3-hydroxy-4-methylidene-2-propan-2-ylcyclobut-2-en-1-one;1-methoxy-1-propan-2-ylcyclobutane;1-methoxy-1-propan-2-ylcyclopropane;3-methyl-4-propan-2-yl-1,2-dihydropyrrol-5-one;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;3-methyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-propan-2-yl-1,2,4-triazole;4-propan-2-yl-1,2-dihydroimidazol-5-one;2-propan-2-yl-4H-imidazole;5-propan-2-yl-1H-1,2,4-triazole is C=C1C(=O)C(C(C)C)=C1O.CC(C)C1=NCC=N1.CC(C)C1=NCNC1=O.CC(C)c1ncn[nH]1.CC(C)c1ncnn1C.CC1=C(C(C)C)C(=O)NC1.COC1(C(C)C)CC1.COC1(C(C)C)CCC1.Cc1c(F)cc(C(C)C)cc1F.Cc1cc(C(C)C)on1.Cc1nnc(C(C)C)o1.Cc1noc(C(C)C)n1.

What is the InChIKey of 1,3-difluoro-2-methyl-5-propan-2-ylbenzene;3-hydroxy-4-methylidene-2-propan-2-ylcyclobut-2-en-1-one;1-methoxy-1-propan-2-ylcyclobutane;1-methoxy-1-propan-2-ylcyclopropane;3-methyl-4-propan-2-yl-1,2-dihydropyrrol-5-one;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;3-methyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-propan-2-yl-1,2,4-triazole;4-propan-2-yl-1,2-dihydroimidazol-5-one;2-propan-2-yl-4H-imidazole;5-propan-2-yl-1H-1,2,4-triazole?

The InChIKey is BVZSNFMZFXJODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2.C8H13NO.C8H10O2.C8H16O.C7H11NO.C7H14O.C6H11N3.3C6H10N2O.C6H10N2.C5H9N3/c1-6(2)8-4-9(11)7(3)10(12)5-8;1-5(2)7-6(3)4-9-8(7)10;1-4(2)6-7(9)5(3)8(6)10;1-7(2)8(9-3)5-4-6-8;1-5(2)7-4-6(3)8-9-7;1-6(2)7(8-3)4-5-7;1-5(2)6-7-4-8-9(6)3;1-4(2)5-6(9)8-3-7-5;1-4(2)6-8-7-5(3)9-6;1-4(2)6-7-5(3)8-9-6;1-5(2)6-7-3-4-8-6;1-4(2)5-6-3-7-8-5/h4-6H,1-3H3;5H,4H2,1-3H3,(H,9,10);4,9H,3H2,1-2H3;7H,4-6H2,1-3H3;4-5H,1-3H3;6H,4-5H2,1-3H3;4-5H,1-3H3;4H,3H2,1-2H3,(H,8,9);2*4H,1-3H3;3,5H,4H2,1-2H3;3-4H,1-2H3,(H,6,7,8).

What are the key properties of 1,3-difluoro-2-methyl-5-propan-2-ylbenzene;3-hydroxy-4-methylidene-2-propan-2-ylcyclobut-2-en-1-one;1-methoxy-1-propan-2-ylcyclobutane;1-methoxy-1-propan-2-ylcyclopropane;3-methyl-4-propan-2-yl-1,2-dihydropyrrol-5-one;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;3-methyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-propan-2-yl-1,2,4-triazole;4-propan-2-yl-1,2-dihydroimidazol-5-one;2-propan-2-yl-4H-imidazole;5-propan-2-yl-1H-1,2,4-triazole?

1,3-difluoro-2-methyl-5-propan-2-ylbenzene;3-hydroxy-4-methylidene-2-propan-2-ylcyclobut-2-en-1-one;1-methoxy-1-propan-2-ylcyclobutane;1-methoxy-1-propan-2-ylcyclopropane;3-methyl-4-propan-2-yl-1,2-dihydropyrrol-5-one;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;3-methyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-propan-2-yl-1,2,4-triazole;4-propan-2-yl-1,2-dihydroimidazol-5-one;2-propan-2-yl-4H-imidazole;5-propan-2-yl-1H-1,2,4-triazole has a molecular weight of 1540.10 g/mol, XLogP of 18.38, 14 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-difluoro-2-methyl-5-propan-2-ylbenzene;3-hydroxy-4-methylidene-2-propan-2-ylcyclobut-2-en-1-one;1-methoxy-1-propan-2-ylcyclobutane;1-methoxy-1-propan-2-ylcyclopropane;3-methyl-4-propan-2-yl-1,2-dihydropyrrol-5-one;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-oxadiazole;3-methyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-propan-2-yl-1,2,4-triazole;4-propan-2-yl-1,2-dihydroimidazol-5-one;2-propan-2-yl-4H-imidazole;5-propan-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 157479560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).