1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;N,N-dimethyl-1-(2-propan-2-ylphenyl)methanamine;1-ethyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-isocyano-4-propan-2-ylbenzene;methane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-ylbenzonitrile;3-propan-2-ylbenzonitrile;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene

C160H209Cl3F8N4 — CID 160931364

About 1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;N,N-dimethyl-1-(2-propan-2-ylphenyl)methanamine;1-ethyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-isocyano-4-propan-2-ylbenzene;methane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-ylbenzonitrile;3-propan-2-ylbenzonitrile;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene

1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;N,N-dimethyl-1-(2-propan-2-ylphenyl)methanamine;1-ethyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-isocyano-4-propan-2-ylbenzene;methane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-ylbenzonitrile;3-propan-2-ylbenzonitrile;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene (PubChem CID 160931364) has the molecular formula C160H209Cl3F8N4 and a molecular weight of 2446.80 g/mol. Its IUPAC name is 1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;N,N-dimethyl-1-(2-propan-2-ylphenyl)methanamine;1-ethyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-isocyano-4-propan-2-ylbenzene;methane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-ylbenzonitrile;3-propan-2-ylbenzonitrile;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene.

Molecular Properties

• Compound Name: 1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;N,N-dimethyl-1-(2-propan-2-ylphenyl)methanamine;1-ethyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-isocyano-4-propan-2-ylbenzene;methane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-ylbenzonitrile;3-propan-2-ylbenzonitrile;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene
• PubChem CID: 160931364
• Molecular Formula: C160H209Cl3F8N4
• Molecular Weight: 2446.80 g/mol
• Exact Mass: 2443.54
• IUPAC Name: 1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;N,N-dimethyl-1-(2-propan-2-ylphenyl)methanamine;1-ethyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-isocyano-4-propan-2-ylbenzene;methane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-ylbenzonitrile;3-propan-2-ylbenzonitrile;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene
• SMILES: C.C.CC(C)c1ccc(Cl)cc1.CC(C)c1cccc(C#N)c1.CC(C)c1cccc(C(F)(F)F)c1.CC(C)c1cccc(Cl)c1.CC(C)c1cccc(F)c1.CC(C)c1ccccc1C#N.CC(C)c1ccccc1C(F)(F)F.CC(C)c1ccccc1CN(C)C.CC(C)c1ccccc1Cl.CC(C)c1ccccc1F.CCc1ccccc1C(C)C.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C.[C-]#[N+]c1ccc(C(C)C)cc1
• InChI: InChI=1S/C12H19N.C11H16.2C10H11F3.3C10H11N.4C10H14.3C9H11Cl.2C9H11F.2CH4/c1-10(2)12-8-6-5-7-11(12)9-13(3)4;1-4-10-7-5-6-8-11(10)9(2)3;1-7(2)8-4-3-5-9(6-8)10(11,12)13;1-7(2)8-5-3-4-6-9(8)10(11,12)13;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)10-5-3-4-9(6-10)7-11;1-8(2)10-6-4-3-5-9(10)7-11;2*1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-5-3-4-6-9(8)10;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-5-3-4-6-9(8)10;;/h5-8,10H,9H2,1-4H3;5-9H,4H2,1-3H3;2*3-7H,1-2H3;4-8H,1-2H3;2*3-6,8H,1-2H3;4*4-8H,1-3H3;5*3-7H,1-2H3;2*1H4
• InChIKey: STHRVIRQTOBLCN-UHFFFAOYSA-N
• XLogP: 52.66
• TPSA: 55.18 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2446.80
LogP ≤ 5	52.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;N,N-dimethyl-1-(2-propan-2-ylphenyl)methanamine;1-ethyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-isocyano-4-propan-2-ylbenzene;methane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-ylbenzonitrile;3-propan-2-ylbenzonitrile;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene?

The IUPAC name of 1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;N,N-dimethyl-1-(2-propan-2-ylphenyl)methanamine;1-ethyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-isocyano-4-propan-2-ylbenzene;methane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-ylbenzonitrile;3-propan-2-ylbenzonitrile;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene (CID 160931364) is 1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;N,N-dimethyl-1-(2-propan-2-ylphenyl)methanamine;1-ethyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-isocyano-4-propan-2-ylbenzene;methane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-ylbenzonitrile;3-propan-2-ylbenzonitrile;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene.

What is the SMILES notation for 1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;N,N-dimethyl-1-(2-propan-2-ylphenyl)methanamine;1-ethyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-isocyano-4-propan-2-ylbenzene;methane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-ylbenzonitrile;3-propan-2-ylbenzonitrile;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene?

The canonical SMILES for 1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;N,N-dimethyl-1-(2-propan-2-ylphenyl)methanamine;1-ethyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-isocyano-4-propan-2-ylbenzene;methane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-ylbenzonitrile;3-propan-2-ylbenzonitrile;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene is C.C.CC(C)c1ccc(Cl)cc1.CC(C)c1cccc(C#N)c1.CC(C)c1cccc(C(F)(F)F)c1.CC(C)c1cccc(Cl)c1.CC(C)c1cccc(F)c1.CC(C)c1ccccc1C#N.CC(C)c1ccccc1C(F)(F)F.CC(C)c1ccccc1CN(C)C.CC(C)c1ccccc1Cl.CC(C)c1ccccc1F.CCc1ccccc1C(C)C.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C.[C-]#[N+]c1ccc(C(C)C)cc1.

What is the InChIKey of 1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;N,N-dimethyl-1-(2-propan-2-ylphenyl)methanamine;1-ethyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-isocyano-4-propan-2-ylbenzene;methane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-ylbenzonitrile;3-propan-2-ylbenzonitrile;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene?

The InChIKey is STHRVIRQTOBLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N.C11H16.2C10H11F3.3C10H11N.4C10H14.3C9H11Cl.2C9H11F.2CH4/c1-10(2)12-8-6-5-7-11(12)9-13(3)4;1-4-10-7-5-6-8-11(10)9(2)3;1-7(2)8-4-3-5-9(6-8)10(11,12)13;1-7(2)8-5-3-4-6-9(8)10(11,12)13;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)10-5-3-4-9(6-10)7-11;1-8(2)10-6-4-3-5-9(10)7-11;2*1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-5-3-4-6-9(8)10;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-5-3-4-6-9(8)10;;/h5-8,10H,9H2,1-4H3;5-9H,4H2,1-3H3;2*3-7H,1-2H3;4-8H,1-2H3;2*3-6,8H,1-2H3;4*4-8H,1-3H3;5*3-7H,1-2H3;2*1H4.

What are the key properties of 1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;N,N-dimethyl-1-(2-propan-2-ylphenyl)methanamine;1-ethyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-isocyano-4-propan-2-ylbenzene;methane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-ylbenzonitrile;3-propan-2-ylbenzonitrile;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene?

1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;N,N-dimethyl-1-(2-propan-2-ylphenyl)methanamine;1-ethyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-isocyano-4-propan-2-ylbenzene;methane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-ylbenzonitrile;3-propan-2-ylbenzonitrile;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene has a molecular weight of 2446.80 g/mol, XLogP of 52.66, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;N,N-dimethyl-1-(2-propan-2-ylphenyl)methanamine;1-ethyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-isocyano-4-propan-2-ylbenzene;methane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-ylbenzonitrile;3-propan-2-ylbenzonitrile;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene is sourced from PubChem (CID 160931364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).