1-chloro-2-isocyano-3-propan-2-ylbenzene;3-chloro-5-propan-2-ylbenzonitrile;tetrakis(1-(2,3-difluoro-5-propan-2-ylphenyl)ethanone);1-ethoxy-3-fluoro-5-propan-2-ylbenzene;1-fluoro-2-isocyano-3-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-6-methyl-3-propan-2-ylbenzonitrile;3-fluoro-2-methyl-5-propan-2-ylbenzonitrile;2-fluoro-3-propan-2-ylbenzonitrile;2-hydroxy-5-propan-2-ylbenzonitrile;methane;2-methoxy-5-propan-2-ylbenzamide;tetrakis(2-methyl-5-propan-2-ylbenzonitrile);6-methyl-4-propan-2-ylpyridin-2-amine

C212H249Cl2F15N14O8 — CID 160985061

About 1-chloro-2-isocyano-3-propan-2-ylbenzene;3-chloro-5-propan-2-ylbenzonitrile;tetrakis(1-(2,3-difluoro-5-propan-2-ylphenyl)ethanone);1-ethoxy-3-fluoro-5-propan-2-ylbenzene;1-fluoro-2-isocyano-3-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-6-methyl-3-propan-2-ylbenzonitrile;3-fluoro-2-methyl-5-propan-2-ylbenzonitrile;2-fluoro-3-propan-2-ylbenzonitrile;2-hydroxy-5-propan-2-ylbenzonitrile;methane;2-methoxy-5-propan-2-ylbenzamide;tetrakis(2-methyl-5-propan-2-ylbenzonitrile);6-methyl-4-propan-2-ylpyridin-2-amine

1-chloro-2-isocyano-3-propan-2-ylbenzene;3-chloro-5-propan-2-ylbenzonitrile;tetrakis(1-(2,3-difluoro-5-propan-2-ylphenyl)ethanone);1-ethoxy-3-fluoro-5-propan-2-ylbenzene;1-fluoro-2-isocyano-3-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-6-methyl-3-propan-2-ylbenzonitrile;3-fluoro-2-methyl-5-propan-2-ylbenzonitrile;2-fluoro-3-propan-2-ylbenzonitrile;2-hydroxy-5-propan-2-ylbenzonitrile;methane;2-methoxy-5-propan-2-ylbenzamide;tetrakis(2-methyl-5-propan-2-ylbenzonitrile);6-methyl-4-propan-2-ylpyridin-2-amine (PubChem CID 160985061) has the molecular formula C212H249Cl2F15N14O8 and a molecular weight of 3477.29 g/mol. Its IUPAC name is 1-chloro-2-isocyano-3-propan-2-ylbenzene;3-chloro-5-propan-2-ylbenzonitrile;tetrakis(1-(2,3-difluoro-5-propan-2-ylphenyl)ethanone);1-ethoxy-3-fluoro-5-propan-2-ylbenzene;1-fluoro-2-isocyano-3-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-6-methyl-3-propan-2-ylbenzonitrile;3-fluoro-2-methyl-5-propan-2-ylbenzonitrile;2-fluoro-3-propan-2-ylbenzonitrile;2-hydroxy-5-propan-2-ylbenzonitrile;methane;2-methoxy-5-propan-2-ylbenzamide;tetrakis(2-methyl-5-propan-2-ylbenzonitrile);6-methyl-4-propan-2-ylpyridin-2-amine.

Molecular Properties

• Compound Name: 1-chloro-2-isocyano-3-propan-2-ylbenzene;3-chloro-5-propan-2-ylbenzonitrile;tetrakis(1-(2,3-difluoro-5-propan-2-ylphenyl)ethanone);1-ethoxy-3-fluoro-5-propan-2-ylbenzene;1-fluoro-2-isocyano-3-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-6-methyl-3-propan-2-ylbenzonitrile;3-fluoro-2-methyl-5-propan-2-ylbenzonitrile;2-fluoro-3-propan-2-ylbenzonitrile;2-hydroxy-5-propan-2-ylbenzonitrile;methane;2-methoxy-5-propan-2-ylbenzamide;tetrakis(2-methyl-5-propan-2-ylbenzonitrile);6-methyl-4-propan-2-ylpyridin-2-amine
• PubChem CID: 160985061
• Molecular Formula: C212H249Cl2F15N14O8
• Molecular Weight: 3477.29 g/mol
• Exact Mass: 3473.86
• IUPAC Name: 1-chloro-2-isocyano-3-propan-2-ylbenzene;3-chloro-5-propan-2-ylbenzonitrile;tetrakis(1-(2,3-difluoro-5-propan-2-ylphenyl)ethanone);1-ethoxy-3-fluoro-5-propan-2-ylbenzene;1-fluoro-2-isocyano-3-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-6-methyl-3-propan-2-ylbenzonitrile;3-fluoro-2-methyl-5-propan-2-ylbenzonitrile;2-fluoro-3-propan-2-ylbenzonitrile;2-hydroxy-5-propan-2-ylbenzonitrile;methane;2-methoxy-5-propan-2-ylbenzamide;tetrakis(2-methyl-5-propan-2-ylbenzonitrile);6-methyl-4-propan-2-ylpyridin-2-amine
• SMILES: C.CC(=O)c1cc(C(C)C)cc(F)c1F.CC(=O)c1cc(C(C)C)cc(F)c1F.CC(=O)c1cc(C(C)C)cc(F)c1F.CC(=O)c1cc(C(C)C)cc(F)c1F.CC(C)c1cc(Cl)cc(C#N)c1.CC(C)c1ccc(O)c(C#N)c1.CC(C)c1cccc(C#N)c1F.CCOc1cc(F)cc(C(C)C)c1.COc1ccc(C(C)C)cc1C(N)=O.Cc1c(F)cc(C(C)C)cc1C#N.Cc1cc(C(C)C)cc(N)n1.Cc1cc(F)cc(C(C)C)c1.Cc1ccc(C(C)C)c(F)c1C#N.Cc1ccc(C(C)C)cc1C#N.Cc1ccc(C(C)C)cc1C#N.Cc1ccc(C(C)C)cc1C#N.Cc1ccc(C(C)C)cc1C#N.Cc1ccc(C(C)C)cc1F.[C-]#[N+]c1c(Cl)cccc1C(C)C.[C-]#[N+]c1c(F)cccc1C(C)C
• InChI: InChI=1S/4C11H12F2O.2C11H12FN.C11H15FO.C11H15NO2.4C11H13N.2C10H10ClN.2C10H10FN.2C10H13F.C10H11NO.C9H14N2.CH4/c4*1-6(2)8-4-9(7(3)14)11(13)10(12)5-8;1-7(2)9-4-10(6-13)8(3)11(12)5-9;1-7(2)9-5-4-8(3)10(6-13)11(9)12;1-4-13-11-6-9(8(2)3)5-10(12)7-11;1-7(2)8-4-5-10(14-3)9(6-8)11(12)13;4*1-8(2)10-5-4-9(3)11(6-10)7-12;1-7(2)9-3-8(6-12)4-10(11)5-9;2*1-7(2)8-5-4-6-9(11)10(8)12-3;1-7(2)9-5-3-4-8(6-12)10(9)11;1-7(2)9-4-8(3)5-10(11)6-9;1-7(2)9-5-4-8(3)10(11)6-9;1-7(2)8-3-4-10(12)9(5-8)6-11;1-6(2)8-4-7(3)11-9(10)5-8;/h4*4-6H,1-3H3;2*4-5,7H,1-3H3;5-8H,4H2,1-3H3;4-7H,1-3H3,(H2,12,13);4*4-6,8H,1-3H3;3-5,7H,1-2H3;2*4-7H,1-2H3;3-5,7H,1-2H3;2*4-7H,1-3H3;3-5,7,12H,1-2H3;4-6H,1-3H3,(H2,10,11);1H4
• InChIKey: SZZYJLMTWXXXLF-UHFFFAOYSA-N
• XLogP: 61.95
• TPSA: 411.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 28
• Heavy Atoms: 251
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3477.29
LogP ≤ 5	61.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-isocyano-3-propan-2-ylbenzene;3-chloro-5-propan-2-ylbenzonitrile;tetrakis(1-(2,3-difluoro-5-propan-2-ylphenyl)ethanone);1-ethoxy-3-fluoro-5-propan-2-ylbenzene;1-fluoro-2-isocyano-3-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-6-methyl-3-propan-2-ylbenzonitrile;3-fluoro-2-methyl-5-propan-2-ylbenzonitrile;2-fluoro-3-propan-2-ylbenzonitrile;2-hydroxy-5-propan-2-ylbenzonitrile;methane;2-methoxy-5-propan-2-ylbenzamide;tetrakis(2-methyl-5-propan-2-ylbenzonitrile);6-methyl-4-propan-2-ylpyridin-2-amine?

The IUPAC name of 1-chloro-2-isocyano-3-propan-2-ylbenzene;3-chloro-5-propan-2-ylbenzonitrile;tetrakis(1-(2,3-difluoro-5-propan-2-ylphenyl)ethanone);1-ethoxy-3-fluoro-5-propan-2-ylbenzene;1-fluoro-2-isocyano-3-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-6-methyl-3-propan-2-ylbenzonitrile;3-fluoro-2-methyl-5-propan-2-ylbenzonitrile;2-fluoro-3-propan-2-ylbenzonitrile;2-hydroxy-5-propan-2-ylbenzonitrile;methane;2-methoxy-5-propan-2-ylbenzamide;tetrakis(2-methyl-5-propan-2-ylbenzonitrile);6-methyl-4-propan-2-ylpyridin-2-amine (CID 160985061) is 1-chloro-2-isocyano-3-propan-2-ylbenzene;3-chloro-5-propan-2-ylbenzonitrile;tetrakis(1-(2,3-difluoro-5-propan-2-ylphenyl)ethanone);1-ethoxy-3-fluoro-5-propan-2-ylbenzene;1-fluoro-2-isocyano-3-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-6-methyl-3-propan-2-ylbenzonitrile;3-fluoro-2-methyl-5-propan-2-ylbenzonitrile;2-fluoro-3-propan-2-ylbenzonitrile;2-hydroxy-5-propan-2-ylbenzonitrile;methane;2-methoxy-5-propan-2-ylbenzamide;tetrakis(2-methyl-5-propan-2-ylbenzonitrile);6-methyl-4-propan-2-ylpyridin-2-amine.

What is the SMILES notation for 1-chloro-2-isocyano-3-propan-2-ylbenzene;3-chloro-5-propan-2-ylbenzonitrile;tetrakis(1-(2,3-difluoro-5-propan-2-ylphenyl)ethanone);1-ethoxy-3-fluoro-5-propan-2-ylbenzene;1-fluoro-2-isocyano-3-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-6-methyl-3-propan-2-ylbenzonitrile;3-fluoro-2-methyl-5-propan-2-ylbenzonitrile;2-fluoro-3-propan-2-ylbenzonitrile;2-hydroxy-5-propan-2-ylbenzonitrile;methane;2-methoxy-5-propan-2-ylbenzamide;tetrakis(2-methyl-5-propan-2-ylbenzonitrile);6-methyl-4-propan-2-ylpyridin-2-amine?

The canonical SMILES for 1-chloro-2-isocyano-3-propan-2-ylbenzene;3-chloro-5-propan-2-ylbenzonitrile;tetrakis(1-(2,3-difluoro-5-propan-2-ylphenyl)ethanone);1-ethoxy-3-fluoro-5-propan-2-ylbenzene;1-fluoro-2-isocyano-3-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-6-methyl-3-propan-2-ylbenzonitrile;3-fluoro-2-methyl-5-propan-2-ylbenzonitrile;2-fluoro-3-propan-2-ylbenzonitrile;2-hydroxy-5-propan-2-ylbenzonitrile;methane;2-methoxy-5-propan-2-ylbenzamide;tetrakis(2-methyl-5-propan-2-ylbenzonitrile);6-methyl-4-propan-2-ylpyridin-2-amine is C.CC(=O)c1cc(C(C)C)cc(F)c1F.CC(=O)c1cc(C(C)C)cc(F)c1F.CC(=O)c1cc(C(C)C)cc(F)c1F.CC(=O)c1cc(C(C)C)cc(F)c1F.CC(C)c1cc(Cl)cc(C#N)c1.CC(C)c1ccc(O)c(C#N)c1.CC(C)c1cccc(C#N)c1F.CCOc1cc(F)cc(C(C)C)c1.COc1ccc(C(C)C)cc1C(N)=O.Cc1c(F)cc(C(C)C)cc1C#N.Cc1cc(C(C)C)cc(N)n1.Cc1cc(F)cc(C(C)C)c1.Cc1ccc(C(C)C)c(F)c1C#N.Cc1ccc(C(C)C)cc1C#N.Cc1ccc(C(C)C)cc1C#N.Cc1ccc(C(C)C)cc1C#N.Cc1ccc(C(C)C)cc1C#N.Cc1ccc(C(C)C)cc1F.[C-]#[N+]c1c(Cl)cccc1C(C)C.[C-]#[N+]c1c(F)cccc1C(C)C.

What is the InChIKey of 1-chloro-2-isocyano-3-propan-2-ylbenzene;3-chloro-5-propan-2-ylbenzonitrile;tetrakis(1-(2,3-difluoro-5-propan-2-ylphenyl)ethanone);1-ethoxy-3-fluoro-5-propan-2-ylbenzene;1-fluoro-2-isocyano-3-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-6-methyl-3-propan-2-ylbenzonitrile;3-fluoro-2-methyl-5-propan-2-ylbenzonitrile;2-fluoro-3-propan-2-ylbenzonitrile;2-hydroxy-5-propan-2-ylbenzonitrile;methane;2-methoxy-5-propan-2-ylbenzamide;tetrakis(2-methyl-5-propan-2-ylbenzonitrile);6-methyl-4-propan-2-ylpyridin-2-amine?

The InChIKey is SZZYJLMTWXXXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/4C11H12F2O.2C11H12FN.C11H15FO.C11H15NO2.4C11H13N.2C10H10ClN.2C10H10FN.2C10H13F.C10H11NO.C9H14N2.CH4/c4*1-6(2)8-4-9(7(3)14)11(13)10(12)5-8;1-7(2)9-4-10(6-13)8(3)11(12)5-9;1-7(2)9-5-4-8(3)10(6-13)11(9)12;1-4-13-11-6-9(8(2)3)5-10(12)7-11;1-7(2)8-4-5-10(14-3)9(6-8)11(12)13;4*1-8(2)10-5-4-9(3)11(6-10)7-12;1-7(2)9-3-8(6-12)4-10(11)5-9;2*1-7(2)8-5-4-6-9(11)10(8)12-3;1-7(2)9-5-3-4-8(6-12)10(9)11;1-7(2)9-4-8(3)5-10(11)6-9;1-7(2)9-5-4-8(3)10(11)6-9;1-7(2)8-3-4-10(12)9(5-8)6-11;1-6(2)8-4-7(3)11-9(10)5-8;/h4*4-6H,1-3H3;2*4-5,7H,1-3H3;5-8H,4H2,1-3H3;4-7H,1-3H3,(H2,12,13);4*4-6,8H,1-3H3;3-5,7H,1-2H3;2*4-7H,1-2H3;3-5,7H,1-2H3;2*4-7H,1-3H3;3-5,7,12H,1-2H3;4-6H,1-3H3,(H2,10,11);1H4.

What are the key properties of 1-chloro-2-isocyano-3-propan-2-ylbenzene;3-chloro-5-propan-2-ylbenzonitrile;tetrakis(1-(2,3-difluoro-5-propan-2-ylphenyl)ethanone);1-ethoxy-3-fluoro-5-propan-2-ylbenzene;1-fluoro-2-isocyano-3-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-6-methyl-3-propan-2-ylbenzonitrile;3-fluoro-2-methyl-5-propan-2-ylbenzonitrile;2-fluoro-3-propan-2-ylbenzonitrile;2-hydroxy-5-propan-2-ylbenzonitrile;methane;2-methoxy-5-propan-2-ylbenzamide;tetrakis(2-methyl-5-propan-2-ylbenzonitrile);6-methyl-4-propan-2-ylpyridin-2-amine?

1-chloro-2-isocyano-3-propan-2-ylbenzene;3-chloro-5-propan-2-ylbenzonitrile;tetrakis(1-(2,3-difluoro-5-propan-2-ylphenyl)ethanone);1-ethoxy-3-fluoro-5-propan-2-ylbenzene;1-fluoro-2-isocyano-3-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-6-methyl-3-propan-2-ylbenzonitrile;3-fluoro-2-methyl-5-propan-2-ylbenzonitrile;2-fluoro-3-propan-2-ylbenzonitrile;2-hydroxy-5-propan-2-ylbenzonitrile;methane;2-methoxy-5-propan-2-ylbenzamide;tetrakis(2-methyl-5-propan-2-ylbenzonitrile);6-methyl-4-propan-2-ylpyridin-2-amine has a molecular weight of 3477.29 g/mol, XLogP of 61.95, 28 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-2-isocyano-3-propan-2-ylbenzene;3-chloro-5-propan-2-ylbenzonitrile;tetrakis(1-(2,3-difluoro-5-propan-2-ylphenyl)ethanone);1-ethoxy-3-fluoro-5-propan-2-ylbenzene;1-fluoro-2-isocyano-3-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-6-methyl-3-propan-2-ylbenzonitrile;3-fluoro-2-methyl-5-propan-2-ylbenzonitrile;2-fluoro-3-propan-2-ylbenzonitrile;2-hydroxy-5-propan-2-ylbenzonitrile;methane;2-methoxy-5-propan-2-ylbenzamide;tetrakis(2-methyl-5-propan-2-ylbenzonitrile);6-methyl-4-propan-2-ylpyridin-2-amine is sourced from PubChem (CID 160985061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).