1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;1,2-dichloro-4-propan-2-ylbenzene;1,3-dichloro-5-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,4-di(propan-2-yl)benzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;N-(3-propan-2-ylphenyl)acetamide;1-(3-propan-2-ylphenyl)ethanone

C177H234Cl7F2N3O6 — CID 158654977

About 1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;1,2-dichloro-4-propan-2-ylbenzene;1,3-dichloro-5-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,4-di(propan-2-yl)benzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;N-(3-propan-2-ylphenyl)acetamide;1-(3-propan-2-ylphenyl)ethanone

1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;1,2-dichloro-4-propan-2-ylbenzene;1,3-dichloro-5-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,4-di(propan-2-yl)benzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;N-(3-propan-2-ylphenyl)acetamide;1-(3-propan-2-ylphenyl)ethanone (PubChem CID 158654977) has the molecular formula C177H234Cl7F2N3O6 and a molecular weight of 2786.00 g/mol. Its IUPAC name is 1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;1,2-dichloro-4-propan-2-ylbenzene;1,3-dichloro-5-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,4-di(propan-2-yl)benzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;N-(3-propan-2-ylphenyl)acetamide;1-(3-propan-2-ylphenyl)ethanone.

Molecular Properties

• Compound Name: 1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;1,2-dichloro-4-propan-2-ylbenzene;1,3-dichloro-5-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,4-di(propan-2-yl)benzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;N-(3-propan-2-ylphenyl)acetamide;1-(3-propan-2-ylphenyl)ethanone
• PubChem CID: 158654977
• Molecular Formula: C177H234Cl7F2N3O6
• Molecular Weight: 2786.00 g/mol
• Exact Mass: 2780.59
• IUPAC Name: 1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;1,2-dichloro-4-propan-2-ylbenzene;1,3-dichloro-5-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,4-di(propan-2-yl)benzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;N-(3-propan-2-ylphenyl)acetamide;1-(3-propan-2-ylphenyl)ethanone
• SMILES: CC(=O)Nc1cccc(C(C)C)c1.CC(=O)c1cccc(C(C)C)c1.CC(C)c1cc(Cl)cc(Cl)c1.CC(C)c1ccc(C(C)C)cc1.CC(C)c1ccc(Cl)c(Cl)c1.CC(C)c1ccc(Cl)cc1.CC(C)c1ccc(F)cc1.CC(C)c1ccc([N+](=O)[O-])cc1.CC(C)c1cccc(Cl)c1.CC(C)c1cccc(N(C)C)c1.CC(C)c1ccccc1Cl.CC(C)c1ccccc1F.COc1ccc(C(C)C)cc1.COc1cccc(C(C)C)c1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C
• InChI: InChI=1S/C12H18.C11H15NO.C11H17N.C11H14O.2C10H14O.4C10H14.2C9H10Cl2.3C9H11Cl.2C9H11F.C9H11NO2/c1-9(2)11-5-7-12(8-6-11)10(3)4;1-8(2)10-5-4-6-11(7-10)12-9(3)13;1-9(2)10-6-5-7-11(8-10)12(3)4;1-8(2)10-5-4-6-11(7-10)9(3)12;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)9-5-4-6-10(7-9)11-3;1-8(2)10-6-4-9(3)5-7-10;2*1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;1-6(2)7-3-8(10)5-9(11)4-7;1-6(2)7-3-4-8(10)9(11)5-7;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)8-3-5-9(10)6-4-8;1-7(2)8-5-3-4-6-9(8)10;1-7(2)8-3-5-9(6-4-8)10(11)12/h5-10H,1-4H3;4-8H,1-3H3,(H,12,13);5-9H,1-4H3;4-8H,1-3H3;2*4-8H,1-3H3;4*4-8H,1-3H3;2*3-6H,1-2H3;5*3-7H,1-2H3;3-7H,1-2H3
• InChIKey: ICACAGWORCNOBL-UHFFFAOYSA-N
• XLogP: 57.94
• TPSA: 111.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2786.00
LogP ≤ 5	57.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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;1,2-dichloro-4-propan-2-ylbenzene;1,3-dichloro-5-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,4-di(propan-2-yl)benzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;N-(3-propan-2-ylphenyl)acetamide;1-(3-propan-2-ylphenyl)ethanone?

The IUPAC name of 1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;1,2-dichloro-4-propan-2-ylbenzene;1,3-dichloro-5-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,4-di(propan-2-yl)benzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;N-(3-propan-2-ylphenyl)acetamide;1-(3-propan-2-ylphenyl)ethanone (CID 158654977) is 1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;1,2-dichloro-4-propan-2-ylbenzene;1,3-dichloro-5-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,4-di(propan-2-yl)benzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;N-(3-propan-2-ylphenyl)acetamide;1-(3-propan-2-ylphenyl)ethanone.

What is the SMILES notation for 1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;1,2-dichloro-4-propan-2-ylbenzene;1,3-dichloro-5-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,4-di(propan-2-yl)benzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;N-(3-propan-2-ylphenyl)acetamide;1-(3-propan-2-ylphenyl)ethanone?

The canonical SMILES for 1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;1,2-dichloro-4-propan-2-ylbenzene;1,3-dichloro-5-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,4-di(propan-2-yl)benzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;N-(3-propan-2-ylphenyl)acetamide;1-(3-propan-2-ylphenyl)ethanone is CC(=O)Nc1cccc(C(C)C)c1.CC(=O)c1cccc(C(C)C)c1.CC(C)c1cc(Cl)cc(Cl)c1.CC(C)c1ccc(C(C)C)cc1.CC(C)c1ccc(Cl)c(Cl)c1.CC(C)c1ccc(Cl)cc1.CC(C)c1ccc(F)cc1.CC(C)c1ccc([N+](=O)[O-])cc1.CC(C)c1cccc(Cl)c1.CC(C)c1cccc(N(C)C)c1.CC(C)c1ccccc1Cl.CC(C)c1ccccc1F.COc1ccc(C(C)C)cc1.COc1cccc(C(C)C)c1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C.

What is the InChIKey of 1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;1,2-dichloro-4-propan-2-ylbenzene;1,3-dichloro-5-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,4-di(propan-2-yl)benzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;N-(3-propan-2-ylphenyl)acetamide;1-(3-propan-2-ylphenyl)ethanone?

The InChIKey is ICACAGWORCNOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.C11H15NO.C11H17N.C11H14O.2C10H14O.4C10H14.2C9H10Cl2.3C9H11Cl.2C9H11F.C9H11NO2/c1-9(2)11-5-7-12(8-6-11)10(3)4;1-8(2)10-5-4-6-11(7-10)12-9(3)13;1-9(2)10-6-5-7-11(8-10)12(3)4;1-8(2)10-5-4-6-11(7-10)9(3)12;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)9-5-4-6-10(7-9)11-3;1-8(2)10-6-4-9(3)5-7-10;2*1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;1-6(2)7-3-8(10)5-9(11)4-7;1-6(2)7-3-4-8(10)9(11)5-7;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)8-3-5-9(10)6-4-8;1-7(2)8-5-3-4-6-9(8)10;1-7(2)8-3-5-9(6-4-8)10(11)12/h5-10H,1-4H3;4-8H,1-3H3,(H,12,13);5-9H,1-4H3;4-8H,1-3H3;2*4-8H,1-3H3;4*4-8H,1-3H3;2*3-6H,1-2H3;5*3-7H,1-2H3;3-7H,1-2H3.

What are the key properties of 1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;1,2-dichloro-4-propan-2-ylbenzene;1,3-dichloro-5-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,4-di(propan-2-yl)benzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;N-(3-propan-2-ylphenyl)acetamide;1-(3-propan-2-ylphenyl)ethanone?

1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;1,2-dichloro-4-propan-2-ylbenzene;1,3-dichloro-5-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,4-di(propan-2-yl)benzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;N-(3-propan-2-ylphenyl)acetamide;1-(3-propan-2-ylphenyl)ethanone has a molecular weight of 2786.00 g/mol, XLogP of 57.94, 25 rotatable bonds, 1 hydrogen bond donors, and 7 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;1,2-dichloro-4-propan-2-ylbenzene;1,3-dichloro-5-propan-2-ylbenzene;N,N-dimethyl-3-propan-2-ylaniline;1,4-di(propan-2-yl)benzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;N-(3-propan-2-ylphenyl)acetamide;1-(3-propan-2-ylphenyl)ethanone is sourced from PubChem (CID 158654977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).