1-bromo-2-propan-2-ylbenzene;2-but-3-yn-2-yl-4-fluoro-1-propan-2-ylbenzene;3,3-difluoro-1-(2-propan-2-ylphenyl)pyrrolidine;2-(3,3-difluoropyrrolidin-1-yl)-3-propan-2-ylpyridine;1,4-di(propan-2-yl)imidazole;1,5-di(propan-2-yl)imidazole;bis(4,5-di(propan-2-yl)-1H-imidazole);2-[3,4-di(propan-2-yl)phenoxy]-N,N-dimethylethanamine;2-[3,4-di(propan-2-yl)phenyl]acetic acid;bis(1,2-di(propan-2-yl)-4-propoxybenzene);1,4-di(propan-2-yl)pyrazole;4-fluoro-1,2-di(propan-2-yl)benzene;1-[3-(1-hydroxyethyl)-2-propan-2-ylphenyl]ethanol;5-(2-methylpropyl)-1,2-oxazole;3-propan-2-ylbenzonitrile;1-(2-propan-2-ylphenyl)ethanol;5-[1-(2-propan-2-ylphenyl)ethyl]-1,3-oxazole

C219H326BrF6N17O10 — CID 158364601

About 1-bromo-2-propan-2-ylbenzene;2-but-3-yn-2-yl-4-fluoro-1-propan-2-ylbenzene;3,3-difluoro-1-(2-propan-2-ylphenyl)pyrrolidine;2-(3,3-difluoropyrrolidin-1-yl)-3-propan-2-ylpyridine;1,4-di(propan-2-yl)imidazole;1,5-di(propan-2-yl)imidazole;bis(4,5-di(propan-2-yl)-1H-imidazole);2-[3,4-di(propan-2-yl)phenoxy]-N,N-dimethylethanamine;2-[3,4-di(propan-2-yl)phenyl]acetic acid;bis(1,2-di(propan-2-yl)-4-propoxybenzene);1,4-di(propan-2-yl)pyrazole;4-fluoro-1,2-di(propan-2-yl)benzene;1-[3-(1-hydroxyethyl)-2-propan-2-ylphenyl]ethanol;5-(2-methylpropyl)-1,2-oxazole;3-propan-2-ylbenzonitrile;1-(2-propan-2-ylphenyl)ethanol;5-[1-(2-propan-2-ylphenyl)ethyl]-1,3-oxazole

1-bromo-2-propan-2-ylbenzene;2-but-3-yn-2-yl-4-fluoro-1-propan-2-ylbenzene;3,3-difluoro-1-(2-propan-2-ylphenyl)pyrrolidine;2-(3,3-difluoropyrrolidin-1-yl)-3-propan-2-ylpyridine;1,4-di(propan-2-yl)imidazole;1,5-di(propan-2-yl)imidazole;bis(4,5-di(propan-2-yl)-1H-imidazole);2-[3,4-di(propan-2-yl)phenoxy]-N,N-dimethylethanamine;2-[3,4-di(propan-2-yl)phenyl]acetic acid;bis(1,2-di(propan-2-yl)-4-propoxybenzene);1,4-di(propan-2-yl)pyrazole;4-fluoro-1,2-di(propan-2-yl)benzene;1-[3-(1-hydroxyethyl)-2-propan-2-ylphenyl]ethanol;5-(2-methylpropyl)-1,2-oxazole;3-propan-2-ylbenzonitrile;1-(2-propan-2-ylphenyl)ethanol;5-[1-(2-propan-2-ylphenyl)ethyl]-1,3-oxazole (PubChem CID 158364601) has the molecular formula C219H326BrF6N17O10 and a molecular weight of 3551.02 g/mol. Its IUPAC name is 1-bromo-2-propan-2-ylbenzene;2-but-3-yn-2-yl-4-fluoro-1-propan-2-ylbenzene;3,3-difluoro-1-(2-propan-2-ylphenyl)pyrrolidine;2-(3,3-difluoropyrrolidin-1-yl)-3-propan-2-ylpyridine;1,4-di(propan-2-yl)imidazole;1,5-di(propan-2-yl)imidazole;bis(4,5-di(propan-2-yl)-1H-imidazole);2-[3,4-di(propan-2-yl)phenoxy]-N,N-dimethylethanamine;2-[3,4-di(propan-2-yl)phenyl]acetic acid;bis(1,2-di(propan-2-yl)-4-propoxybenzene);1,4-di(propan-2-yl)pyrazole;4-fluoro-1,2-di(propan-2-yl)benzene;1-[3-(1-hydroxyethyl)-2-propan-2-ylphenyl]ethanol;5-(2-methylpropyl)-1,2-oxazole;3-propan-2-ylbenzonitrile;1-(2-propan-2-ylphenyl)ethanol;5-[1-(2-propan-2-ylphenyl)ethyl]-1,3-oxazole.

Molecular Properties

• Compound Name: 1-bromo-2-propan-2-ylbenzene;2-but-3-yn-2-yl-4-fluoro-1-propan-2-ylbenzene;3,3-difluoro-1-(2-propan-2-ylphenyl)pyrrolidine;2-(3,3-difluoropyrrolidin-1-yl)-3-propan-2-ylpyridine;1,4-di(propan-2-yl)imidazole;1,5-di(propan-2-yl)imidazole;bis(4,5-di(propan-2-yl)-1H-imidazole);2-[3,4-di(propan-2-yl)phenoxy]-N,N-dimethylethanamine;2-[3,4-di(propan-2-yl)phenyl]acetic acid;bis(1,2-di(propan-2-yl)-4-propoxybenzene);1,4-di(propan-2-yl)pyrazole;4-fluoro-1,2-di(propan-2-yl)benzene;1-[3-(1-hydroxyethyl)-2-propan-2-ylphenyl]ethanol;5-(2-methylpropyl)-1,2-oxazole;3-propan-2-ylbenzonitrile;1-(2-propan-2-ylphenyl)ethanol;5-[1-(2-propan-2-ylphenyl)ethyl]-1,3-oxazole
• PubChem CID: 158364601
• Molecular Formula: C219H326BrF6N17O10
• Molecular Weight: 3551.02 g/mol
• Exact Mass: 3547.46
• IUPAC Name: 1-bromo-2-propan-2-ylbenzene;2-but-3-yn-2-yl-4-fluoro-1-propan-2-ylbenzene;3,3-difluoro-1-(2-propan-2-ylphenyl)pyrrolidine;2-(3,3-difluoropyrrolidin-1-yl)-3-propan-2-ylpyridine;1,4-di(propan-2-yl)imidazole;1,5-di(propan-2-yl)imidazole;bis(4,5-di(propan-2-yl)-1H-imidazole);2-[3,4-di(propan-2-yl)phenoxy]-N,N-dimethylethanamine;2-[3,4-di(propan-2-yl)phenyl]acetic acid;bis(1,2-di(propan-2-yl)-4-propoxybenzene);1,4-di(propan-2-yl)pyrazole;4-fluoro-1,2-di(propan-2-yl)benzene;1-[3-(1-hydroxyethyl)-2-propan-2-ylphenyl]ethanol;5-(2-methylpropyl)-1,2-oxazole;3-propan-2-ylbenzonitrile;1-(2-propan-2-ylphenyl)ethanol;5-[1-(2-propan-2-ylphenyl)ethyl]-1,3-oxazole
• SMILES: C#CC(C)c1cc(F)ccc1C(C)C.CC(C)Cc1ccno1.CC(C)c1c(C(C)O)cccc1C(C)O.CC(C)c1ccc(CC(=O)O)cc1C(C)C.CC(C)c1ccc(F)cc1C(C)C.CC(C)c1ccc(OCCN(C)C)cc1C(C)C.CC(C)c1cccc(C#N)c1.CC(C)c1ccccc1Br.CC(C)c1ccccc1C(C)O.CC(C)c1ccccc1C(C)c1cnco1.CC(C)c1ccccc1N1CCC(F)(F)C1.CC(C)c1cccnc1N1CCC(F)(F)C1.CC(C)c1cn(C(C)C)cn1.CC(C)c1cncn1C(C)C.CC(C)c1cnn(C(C)C)c1.CC(C)c1nc[nH]c1C(C)C.CC(C)c1nc[nH]c1C(C)C.CCCOc1ccc(C(C)C)c(C(C)C)c1.CCCOc1ccc(C(C)C)c(C(C)C)c1
• InChI: InChI=1S/C16H27NO.2C15H24O.C14H17NO.C14H20O2.C13H17F2N.C13H15F.C13H20O2.C12H16F2N2.C12H17F.C11H16O.C10H11N.C9H11Br.5C9H16N2.C7H11NO/c1-12(2)15-8-7-14(11-16(15)13(3)4)18-10-9-17(5)6;2*1-6-9-16-13-7-8-14(11(2)3)15(10-13)12(4)5;1-10(2)12-6-4-5-7-13(12)11(3)14-8-15-9-16-14;1-9(2)12-6-5-11(8-14(15)16)7-13(12)10(3)4;1-10(2)11-5-3-4-6-12(11)16-8-7-13(14,15)9-16;1-5-10(4)13-8-11(14)6-7-12(13)9(2)3;1-8(2)13-11(9(3)14)6-5-7-12(13)10(4)15;1-9(2)10-4-3-6-15-11(10)16-7-5-12(13,14)8-16;1-8(2)11-6-5-10(13)7-12(11)9(3)4;1-8(2)10-6-4-5-7-11(10)9(3)12;1-8(2)10-5-3-4-9(6-10)7-11;1-7(2)8-5-3-4-6-9(8)10;1-7(2)9-5-11(6-10-9)8(3)4;1-7(2)9-5-10-6-11(9)8(3)4;1-7(2)9-5-10-11(6-9)8(3)4;2*1-6(2)8-9(7(3)4)11-5-10-8;1-6(2)5-7-3-4-8-9-7/h7-8,11-13H,9-10H2,1-6H3;2*7-8,10-12H,6,9H2,1-5H3;4-11H,1-3H3;5-7,9-10H,8H2,1-4H3,(H,15,16);3-6,10H,7-9H2,1-2H3;1,6-10H,2-4H3;5-10,14-15H,1-4H3;3-4,6,9H,5,7-8H2,1-2H3;5-9H,1-4H3;4-9,12H,1-3H3;3-6,8H,1-2H3;3-7H,1-2H3;3*5-8H,1-4H3;2*5-7H,1-4H3,(H,10,11);3-4,6H,5H2,1-2H3
• InChIKey: GTWKBFQEHIILLR-UHFFFAOYSA-N
• XLogP: 62.27
• TPSA: 334.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 50
• Heavy Atoms: 253
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3551.02
LogP ≤ 5	62.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-propan-2-ylbenzene;2-but-3-yn-2-yl-4-fluoro-1-propan-2-ylbenzene;3,3-difluoro-1-(2-propan-2-ylphenyl)pyrrolidine;2-(3,3-difluoropyrrolidin-1-yl)-3-propan-2-ylpyridine;1,4-di(propan-2-yl)imidazole;1,5-di(propan-2-yl)imidazole;bis(4,5-di(propan-2-yl)-1H-imidazole);2-[3,4-di(propan-2-yl)phenoxy]-N,N-dimethylethanamine;2-[3,4-di(propan-2-yl)phenyl]acetic acid;bis(1,2-di(propan-2-yl)-4-propoxybenzene);1,4-di(propan-2-yl)pyrazole;4-fluoro-1,2-di(propan-2-yl)benzene;1-[3-(1-hydroxyethyl)-2-propan-2-ylphenyl]ethanol;5-(2-methylpropyl)-1,2-oxazole;3-propan-2-ylbenzonitrile;1-(2-propan-2-ylphenyl)ethanol;5-[1-(2-propan-2-ylphenyl)ethyl]-1,3-oxazole?

The IUPAC name of 1-bromo-2-propan-2-ylbenzene;2-but-3-yn-2-yl-4-fluoro-1-propan-2-ylbenzene;3,3-difluoro-1-(2-propan-2-ylphenyl)pyrrolidine;2-(3,3-difluoropyrrolidin-1-yl)-3-propan-2-ylpyridine;1,4-di(propan-2-yl)imidazole;1,5-di(propan-2-yl)imidazole;bis(4,5-di(propan-2-yl)-1H-imidazole);2-[3,4-di(propan-2-yl)phenoxy]-N,N-dimethylethanamine;2-[3,4-di(propan-2-yl)phenyl]acetic acid;bis(1,2-di(propan-2-yl)-4-propoxybenzene);1,4-di(propan-2-yl)pyrazole;4-fluoro-1,2-di(propan-2-yl)benzene;1-[3-(1-hydroxyethyl)-2-propan-2-ylphenyl]ethanol;5-(2-methylpropyl)-1,2-oxazole;3-propan-2-ylbenzonitrile;1-(2-propan-2-ylphenyl)ethanol;5-[1-(2-propan-2-ylphenyl)ethyl]-1,3-oxazole (CID 158364601) is 1-bromo-2-propan-2-ylbenzene;2-but-3-yn-2-yl-4-fluoro-1-propan-2-ylbenzene;3,3-difluoro-1-(2-propan-2-ylphenyl)pyrrolidine;2-(3,3-difluoropyrrolidin-1-yl)-3-propan-2-ylpyridine;1,4-di(propan-2-yl)imidazole;1,5-di(propan-2-yl)imidazole;bis(4,5-di(propan-2-yl)-1H-imidazole);2-[3,4-di(propan-2-yl)phenoxy]-N,N-dimethylethanamine;2-[3,4-di(propan-2-yl)phenyl]acetic acid;bis(1,2-di(propan-2-yl)-4-propoxybenzene);1,4-di(propan-2-yl)pyrazole;4-fluoro-1,2-di(propan-2-yl)benzene;1-[3-(1-hydroxyethyl)-2-propan-2-ylphenyl]ethanol;5-(2-methylpropyl)-1,2-oxazole;3-propan-2-ylbenzonitrile;1-(2-propan-2-ylphenyl)ethanol;5-[1-(2-propan-2-ylphenyl)ethyl]-1,3-oxazole.

What is the SMILES notation for 1-bromo-2-propan-2-ylbenzene;2-but-3-yn-2-yl-4-fluoro-1-propan-2-ylbenzene;3,3-difluoro-1-(2-propan-2-ylphenyl)pyrrolidine;2-(3,3-difluoropyrrolidin-1-yl)-3-propan-2-ylpyridine;1,4-di(propan-2-yl)imidazole;1,5-di(propan-2-yl)imidazole;bis(4,5-di(propan-2-yl)-1H-imidazole);2-[3,4-di(propan-2-yl)phenoxy]-N,N-dimethylethanamine;2-[3,4-di(propan-2-yl)phenyl]acetic acid;bis(1,2-di(propan-2-yl)-4-propoxybenzene);1,4-di(propan-2-yl)pyrazole;4-fluoro-1,2-di(propan-2-yl)benzene;1-[3-(1-hydroxyethyl)-2-propan-2-ylphenyl]ethanol;5-(2-methylpropyl)-1,2-oxazole;3-propan-2-ylbenzonitrile;1-(2-propan-2-ylphenyl)ethanol;5-[1-(2-propan-2-ylphenyl)ethyl]-1,3-oxazole?

The canonical SMILES for 1-bromo-2-propan-2-ylbenzene;2-but-3-yn-2-yl-4-fluoro-1-propan-2-ylbenzene;3,3-difluoro-1-(2-propan-2-ylphenyl)pyrrolidine;2-(3,3-difluoropyrrolidin-1-yl)-3-propan-2-ylpyridine;1,4-di(propan-2-yl)imidazole;1,5-di(propan-2-yl)imidazole;bis(4,5-di(propan-2-yl)-1H-imidazole);2-[3,4-di(propan-2-yl)phenoxy]-N,N-dimethylethanamine;2-[3,4-di(propan-2-yl)phenyl]acetic acid;bis(1,2-di(propan-2-yl)-4-propoxybenzene);1,4-di(propan-2-yl)pyrazole;4-fluoro-1,2-di(propan-2-yl)benzene;1-[3-(1-hydroxyethyl)-2-propan-2-ylphenyl]ethanol;5-(2-methylpropyl)-1,2-oxazole;3-propan-2-ylbenzonitrile;1-(2-propan-2-ylphenyl)ethanol;5-[1-(2-propan-2-ylphenyl)ethyl]-1,3-oxazole is C#CC(C)c1cc(F)ccc1C(C)C.CC(C)Cc1ccno1.CC(C)c1c(C(C)O)cccc1C(C)O.CC(C)c1ccc(CC(=O)O)cc1C(C)C.CC(C)c1ccc(F)cc1C(C)C.CC(C)c1ccc(OCCN(C)C)cc1C(C)C.CC(C)c1cccc(C#N)c1.CC(C)c1ccccc1Br.CC(C)c1ccccc1C(C)O.CC(C)c1ccccc1C(C)c1cnco1.CC(C)c1ccccc1N1CCC(F)(F)C1.CC(C)c1cccnc1N1CCC(F)(F)C1.CC(C)c1cn(C(C)C)cn1.CC(C)c1cncn1C(C)C.CC(C)c1cnn(C(C)C)c1.CC(C)c1nc[nH]c1C(C)C.CC(C)c1nc[nH]c1C(C)C.CCCOc1ccc(C(C)C)c(C(C)C)c1.CCCOc1ccc(C(C)C)c(C(C)C)c1.

What is the InChIKey of 1-bromo-2-propan-2-ylbenzene;2-but-3-yn-2-yl-4-fluoro-1-propan-2-ylbenzene;3,3-difluoro-1-(2-propan-2-ylphenyl)pyrrolidine;2-(3,3-difluoropyrrolidin-1-yl)-3-propan-2-ylpyridine;1,4-di(propan-2-yl)imidazole;1,5-di(propan-2-yl)imidazole;bis(4,5-di(propan-2-yl)-1H-imidazole);2-[3,4-di(propan-2-yl)phenoxy]-N,N-dimethylethanamine;2-[3,4-di(propan-2-yl)phenyl]acetic acid;bis(1,2-di(propan-2-yl)-4-propoxybenzene);1,4-di(propan-2-yl)pyrazole;4-fluoro-1,2-di(propan-2-yl)benzene;1-[3-(1-hydroxyethyl)-2-propan-2-ylphenyl]ethanol;5-(2-methylpropyl)-1,2-oxazole;3-propan-2-ylbenzonitrile;1-(2-propan-2-ylphenyl)ethanol;5-[1-(2-propan-2-ylphenyl)ethyl]-1,3-oxazole?

The InChIKey is GTWKBFQEHIILLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO.2C15H24O.C14H17NO.C14H20O2.C13H17F2N.C13H15F.C13H20O2.C12H16F2N2.C12H17F.C11H16O.C10H11N.C9H11Br.5C9H16N2.C7H11NO/c1-12(2)15-8-7-14(11-16(15)13(3)4)18-10-9-17(5)6;2*1-6-9-16-13-7-8-14(11(2)3)15(10-13)12(4)5;1-10(2)12-6-4-5-7-13(12)11(3)14-8-15-9-16-14;1-9(2)12-6-5-11(8-14(15)16)7-13(12)10(3)4;1-10(2)11-5-3-4-6-12(11)16-8-7-13(14,15)9-16;1-5-10(4)13-8-11(14)6-7-12(13)9(2)3;1-8(2)13-11(9(3)14)6-5-7-12(13)10(4)15;1-9(2)10-4-3-6-15-11(10)16-7-5-12(13,14)8-16;1-8(2)11-6-5-10(13)7-12(11)9(3)4;1-8(2)10-6-4-5-7-11(10)9(3)12;1-8(2)10-5-3-4-9(6-10)7-11;1-7(2)8-5-3-4-6-9(8)10;1-7(2)9-5-11(6-10-9)8(3)4;1-7(2)9-5-10-6-11(9)8(3)4;1-7(2)9-5-10-11(6-9)8(3)4;2*1-6(2)8-9(7(3)4)11-5-10-8;1-6(2)5-7-3-4-8-9-7/h7-8,11-13H,9-10H2,1-6H3;2*7-8,10-12H,6,9H2,1-5H3;4-11H,1-3H3;5-7,9-10H,8H2,1-4H3,(H,15,16);3-6,10H,7-9H2,1-2H3;1,6-10H,2-4H3;5-10,14-15H,1-4H3;3-4,6,9H,5,7-8H2,1-2H3;5-9H,1-4H3;4-9,12H,1-3H3;3-6,8H,1-2H3;3-7H,1-2H3;3*5-8H,1-4H3;2*5-7H,1-4H3,(H,10,11);3-4,6H,5H2,1-2H3.

What are the key properties of 1-bromo-2-propan-2-ylbenzene;2-but-3-yn-2-yl-4-fluoro-1-propan-2-ylbenzene;3,3-difluoro-1-(2-propan-2-ylphenyl)pyrrolidine;2-(3,3-difluoropyrrolidin-1-yl)-3-propan-2-ylpyridine;1,4-di(propan-2-yl)imidazole;1,5-di(propan-2-yl)imidazole;bis(4,5-di(propan-2-yl)-1H-imidazole);2-[3,4-di(propan-2-yl)phenoxy]-N,N-dimethylethanamine;2-[3,4-di(propan-2-yl)phenyl]acetic acid;bis(1,2-di(propan-2-yl)-4-propoxybenzene);1,4-di(propan-2-yl)pyrazole;4-fluoro-1,2-di(propan-2-yl)benzene;1-[3-(1-hydroxyethyl)-2-propan-2-ylphenyl]ethanol;5-(2-methylpropyl)-1,2-oxazole;3-propan-2-ylbenzonitrile;1-(2-propan-2-ylphenyl)ethanol;5-[1-(2-propan-2-ylphenyl)ethyl]-1,3-oxazole?

1-bromo-2-propan-2-ylbenzene;2-but-3-yn-2-yl-4-fluoro-1-propan-2-ylbenzene;3,3-difluoro-1-(2-propan-2-ylphenyl)pyrrolidine;2-(3,3-difluoropyrrolidin-1-yl)-3-propan-2-ylpyridine;1,4-di(propan-2-yl)imidazole;1,5-di(propan-2-yl)imidazole;bis(4,5-di(propan-2-yl)-1H-imidazole);2-[3,4-di(propan-2-yl)phenoxy]-N,N-dimethylethanamine;2-[3,4-di(propan-2-yl)phenyl]acetic acid;bis(1,2-di(propan-2-yl)-4-propoxybenzene);1,4-di(propan-2-yl)pyrazole;4-fluoro-1,2-di(propan-2-yl)benzene;1-[3-(1-hydroxyethyl)-2-propan-2-ylphenyl]ethanol;5-(2-methylpropyl)-1,2-oxazole;3-propan-2-ylbenzonitrile;1-(2-propan-2-ylphenyl)ethanol;5-[1-(2-propan-2-ylphenyl)ethyl]-1,3-oxazole has a molecular weight of 3551.02 g/mol, XLogP of 62.27, 50 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-2-propan-2-ylbenzene;2-but-3-yn-2-yl-4-fluoro-1-propan-2-ylbenzene;3,3-difluoro-1-(2-propan-2-ylphenyl)pyrrolidine;2-(3,3-difluoropyrrolidin-1-yl)-3-propan-2-ylpyridine;1,4-di(propan-2-yl)imidazole;1,5-di(propan-2-yl)imidazole;bis(4,5-di(propan-2-yl)-1H-imidazole);2-[3,4-di(propan-2-yl)phenoxy]-N,N-dimethylethanamine;2-[3,4-di(propan-2-yl)phenyl]acetic acid;bis(1,2-di(propan-2-yl)-4-propoxybenzene);1,4-di(propan-2-yl)pyrazole;4-fluoro-1,2-di(propan-2-yl)benzene;1-[3-(1-hydroxyethyl)-2-propan-2-ylphenyl]ethanol;5-(2-methylpropyl)-1,2-oxazole;3-propan-2-ylbenzonitrile;1-(2-propan-2-ylphenyl)ethanol;5-[1-(2-propan-2-ylphenyl)ethyl]-1,3-oxazole is sourced from PubChem (CID 158364601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).