cumene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);heptakis(1-methyl-4-propan-2-ylbenzene);1-phenyl-3-propan-2-ylbenzene;4-propan-2-ylaniline;4-propan-2-ylbenzonitrile;4-propan-2-ylphenol;N-(4-propan-2-ylphenyl)acetamide;1-(4-propan-2-ylphenyl)ethanone

C213H285F2N3O5 — CID 159047531

IUPACcumene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);heptakis(1-methyl-4-propan-2-ylbenzene);1-phenyl-3-propan-2-ylbenzene;4-propan-2-ylaniline;4-propan-2-ylbenzonitrile;4-propan-2-ylphenol;N-(4-propan-2-ylphenyl)acetamide;1-(4-propan-2-ylphenyl)ethanone
SMILESCC(=O)Nc1ccc(C(C)C)cc1.CC(=O)c1ccc(C(C)C)cc1.CC(C)c1ccc(C#N)cc1.CC(C)c1ccc(F)cc1.CC(C)c1ccc(N)cc1.CC(C)c1ccc(O)cc1.CC(C)c1cccc(-c2ccccc2)c1.CC(C)c1ccccc1.COc1ccc(C(C)C)cc1.COc1ccc(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)cc1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1
InChIInChI=1S/C15H16.C11H15NO.C11H14O.C10H13FO.C10H11N.C10H14O.11C10H14.C9H11F.C9H13N.C9H12O.C9H12/c1-12(2)14-9-6-10-15(11-14)13-7-4-3-5-8-13;1-8(2)10-4-6-11(7-5-10)12-9(3)13;1-8(2)10-4-6-11(7-5-10)9(3)12;1-7(2)8-4-5-10(12-3)9(11)6-8;1-8(2)10-5-3-9(7-11)4-6-10;1-8(2)9-4-6-10(11-3)7-5-9;7*1-8(2)10-6-4-9(3)5-7-10;4*1-8(2)10-6-4-5-9(3)7-10;3*1-7(2)8-3-5-9(10)6-4-8;1-8(2)9-6-4-3-5-7-9/h3-12H,1-2H3;4-8H,1-3H3,(H,12,13);4-8H,1-3H3;4-7H,1-3H3;3-6,8H,1-2H3;4-8H,1-3H3;11*4-8H,1-3H3;3-7H,1-2H3;3-7H,10H2,1-2H3;3-7,10H,1-2H3;3-8H,1-2H3
InChIKeyJWVNTLVVIIOMGJ-UHFFFAOYSA-N
MW3005.63 g/mol
LogP63.69
Rot. Bonds26

About cumene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);heptakis(1-methyl-4-propan-2-ylbenzene);1-phenyl-3-propan-2-ylbenzene;4-propan-2-ylaniline;4-propan-2-ylbenzonitrile;4-propan-2-ylphenol;N-(4-propan-2-ylphenyl)acetamide;1-(4-propan-2-ylphenyl)ethanone

cumene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);heptakis(1-methyl-4-propan-2-ylbenzene);1-phenyl-3-propan-2-ylbenzene;4-propan-2-ylaniline;4-propan-2-ylbenzonitrile;4-propan-2-ylphenol;N-(4-propan-2-ylphenyl)acetamide;1-(4-propan-2-ylphenyl)ethanone (PubChem CID 159047531) has the molecular formula C213H285F2N3O5 and a molecular weight of 3005.63 g/mol. Its IUPAC name is cumene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);heptakis(1-methyl-4-propan-2-ylbenzene);1-phenyl-3-propan-2-ylbenzene;4-propan-2-ylaniline;4-propan-2-ylbenzonitrile;4-propan-2-ylphenol;N-(4-propan-2-ylphenyl)acetamide;1-(4-propan-2-ylphenyl)ethanone.

Molecular Properties

Compound Namecumene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);heptakis(1-methyl-4-propan-2-ylbenzene);1-phenyl-3-propan-2-ylbenzene;4-propan-2-ylaniline;4-propan-2-ylbenzonitrile;4-propan-2-ylphenol;N-(4-propan-2-ylphenyl)acetamide;1-(4-propan-2-ylphenyl)ethanone
PubChem CID159047531
Molecular FormulaC213H285F2N3O5
Molecular Weight3005.63 g/mol
Exact Mass3003.21
IUPAC Namecumene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);heptakis(1-methyl-4-propan-2-ylbenzene);1-phenyl-3-propan-2-ylbenzene;4-propan-2-ylaniline;4-propan-2-ylbenzonitrile;4-propan-2-ylphenol;N-(4-propan-2-ylphenyl)acetamide;1-(4-propan-2-ylphenyl)ethanone
SMILESCC(=O)Nc1ccc(C(C)C)cc1.CC(=O)c1ccc(C(C)C)cc1.CC(C)c1ccc(C#N)cc1.CC(C)c1ccc(F)cc1.CC(C)c1ccc(N)cc1.CC(C)c1ccc(O)cc1.CC(C)c1cccc(-c2ccccc2)c1.CC(C)c1ccccc1.COc1ccc(C(C)C)cc1.COc1ccc(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)cc1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1
InChIInChI=1S/C15H16.C11H15NO.C11H14O.C10H13FO.C10H11N.C10H14O.11C10H14.C9H11F.C9H13N.C9H12O.C9H12/c1-12(2)14-9-6-10-15(11-14)13-7-4-3-5-8-13;1-8(2)10-4-6-11(7-5-10)12-9(3)13;1-8(2)10-4-6-11(7-5-10)9(3)12;1-7(2)8-4-5-10(12-3)9(11)6-8;1-8(2)10-5-3-9(7-11)4-6-10;1-8(2)9-4-6-10(11-3)7-5-9;7*1-8(2)10-6-4-9(3)5-7-10;4*1-8(2)10-6-4-5-9(3)7-10;3*1-7(2)8-3-5-9(10)6-4-8;1-8(2)9-6-4-3-5-7-9/h3-12H,1-2H3;4-8H,1-3H3,(H,12,13);4-8H,1-3H3;4-7H,1-3H3;3-6,8H,1-2H3;4-8H,1-3H3;11*4-8H,1-3H3;3-7H,1-2H3;3-7H,10H2,1-2H3;3-7,10H,1-2H3;3-8H,1-2H3
InChIKeyJWVNTLVVIIOMGJ-UHFFFAOYSA-N
XLogP63.69
TPSA134.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms223
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003005.63
LogP ≤ 563.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze cumene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);heptakis(1-methyl-4-propan-2-ylbenzene);1-phenyl-3-propan-2-ylbenzene;4-propan-2-ylaniline;4-propan-2-ylbenzonitrile;4-propan-2-ylphenol;N-(4-propan-2-ylphenyl)acetamide;1-(4-propan-2-ylphenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of cumene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);heptakis(1-methyl-4-propan-2-ylbenzene);1-phenyl-3-propan-2-ylbenzene;4-propan-2-ylaniline;4-propan-2-ylbenzonitrile;4-propan-2-ylphenol;N-(4-propan-2-ylphenyl)acetamide;1-(4-propan-2-ylphenyl)ethanone?
The IUPAC name of cumene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);heptakis(1-methyl-4-propan-2-ylbenzene);1-phenyl-3-propan-2-ylbenzene;4-propan-2-ylaniline;4-propan-2-ylbenzonitrile;4-propan-2-ylphenol;N-(4-propan-2-ylphenyl)acetamide;1-(4-propan-2-ylphenyl)ethanone (CID 159047531) is cumene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);heptakis(1-methyl-4-propan-2-ylbenzene);1-phenyl-3-propan-2-ylbenzene;4-propan-2-ylaniline;4-propan-2-ylbenzonitrile;4-propan-2-ylphenol;N-(4-propan-2-ylphenyl)acetamide;1-(4-propan-2-ylphenyl)ethanone.
What is the SMILES notation for cumene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);heptakis(1-methyl-4-propan-2-ylbenzene);1-phenyl-3-propan-2-ylbenzene;4-propan-2-ylaniline;4-propan-2-ylbenzonitrile;4-propan-2-ylphenol;N-(4-propan-2-ylphenyl)acetamide;1-(4-propan-2-ylphenyl)ethanone?
The canonical SMILES for cumene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);heptakis(1-methyl-4-propan-2-ylbenzene);1-phenyl-3-propan-2-ylbenzene;4-propan-2-ylaniline;4-propan-2-ylbenzonitrile;4-propan-2-ylphenol;N-(4-propan-2-ylphenyl)acetamide;1-(4-propan-2-ylphenyl)ethanone is CC(=O)Nc1ccc(C(C)C)cc1.CC(=O)c1ccc(C(C)C)cc1.CC(C)c1ccc(C#N)cc1.CC(C)c1ccc(F)cc1.CC(C)c1ccc(N)cc1.CC(C)c1ccc(O)cc1.CC(C)c1cccc(-c2ccccc2)c1.CC(C)c1ccccc1.COc1ccc(C(C)C)cc1.COc1ccc(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)cc1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.
What is the InChIKey of cumene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);heptakis(1-methyl-4-propan-2-ylbenzene);1-phenyl-3-propan-2-ylbenzene;4-propan-2-ylaniline;4-propan-2-ylbenzonitrile;4-propan-2-ylphenol;N-(4-propan-2-ylphenyl)acetamide;1-(4-propan-2-ylphenyl)ethanone?
The InChIKey is JWVNTLVVIIOMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16.C11H15NO.C11H14O.C10H13FO.C10H11N.C10H14O.11C10H14.C9H11F.C9H13N.C9H12O.C9H12/c1-12(2)14-9-6-10-15(11-14)13-7-4-3-5-8-13;1-8(2)10-4-6-11(7-5-10)12-9(3)13;1-8(2)10-4-6-11(7-5-10)9(3)12;1-7(2)8-4-5-10(12-3)9(11)6-8;1-8(2)10-5-3-9(7-11)4-6-10;1-8(2)9-4-6-10(11-3)7-5-9;7*1-8(2)10-6-4-9(3)5-7-10;4*1-8(2)10-6-4-5-9(3)7-10;3*1-7(2)8-3-5-9(10)6-4-8;1-8(2)9-6-4-3-5-7-9/h3-12H,1-2H3;4-8H,1-3H3,(H,12,13);4-8H,1-3H3;4-7H,1-3H3;3-6,8H,1-2H3;4-8H,1-3H3;11*4-8H,1-3H3;3-7H,1-2H3;3-7H,10H2,1-2H3;3-7,10H,1-2H3;3-8H,1-2H3.
What are the key properties of cumene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);heptakis(1-methyl-4-propan-2-ylbenzene);1-phenyl-3-propan-2-ylbenzene;4-propan-2-ylaniline;4-propan-2-ylbenzonitrile;4-propan-2-ylphenol;N-(4-propan-2-ylphenyl)acetamide;1-(4-propan-2-ylphenyl)ethanone?
cumene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);heptakis(1-methyl-4-propan-2-ylbenzene);1-phenyl-3-propan-2-ylbenzene;4-propan-2-ylaniline;4-propan-2-ylbenzonitrile;4-propan-2-ylphenol;N-(4-propan-2-ylphenyl)acetamide;1-(4-propan-2-ylphenyl)ethanone has a molecular weight of 3005.63 g/mol, XLogP of 63.69, 26 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);heptakis(1-methyl-4-propan-2-ylbenzene);1-phenyl-3-propan-2-ylbenzene;4-propan-2-ylaniline;4-propan-2-ylbenzonitrile;4-propan-2-ylphenol;N-(4-propan-2-ylphenyl)acetamide;1-(4-propan-2-ylphenyl)ethanone is sourced from PubChem (CID 159047531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).