1-chloro-4-(2-methylpropyl)benzene;1,3-difluoro-2-(2-methylpropyl)benzene;1-isocyano-2-(2-methylpropyl)benzene;1-methyl-2-(2-methylpropyl)benzene;1-methyl-3-(2-methylpropyl)benzene;bis(1-methyl-4-(2-methylpropyl)benzene)

C75H102ClF2N — CID 158696321

About 1-chloro-4-(2-methylpropyl)benzene;1,3-difluoro-2-(2-methylpropyl)benzene;1-isocyano-2-(2-methylpropyl)benzene;1-methyl-2-(2-methylpropyl)benzene;1-methyl-3-(2-methylpropyl)benzene;bis(1-methyl-4-(2-methylpropyl)benzene)

1-chloro-4-(2-methylpropyl)benzene;1,3-difluoro-2-(2-methylpropyl)benzene;1-isocyano-2-(2-methylpropyl)benzene;1-methyl-2-(2-methylpropyl)benzene;1-methyl-3-(2-methylpropyl)benzene;bis(1-methyl-4-(2-methylpropyl)benzene) (PubChem CID 158696321) has the molecular formula C75H102ClF2N and a molecular weight of 1091.10 g/mol. Its IUPAC name is 1-chloro-4-(2-methylpropyl)benzene;1,3-difluoro-2-(2-methylpropyl)benzene;1-isocyano-2-(2-methylpropyl)benzene;1-methyl-2-(2-methylpropyl)benzene;1-methyl-3-(2-methylpropyl)benzene;bis(1-methyl-4-(2-methylpropyl)benzene).

Molecular Properties

• Compound Name: 1-chloro-4-(2-methylpropyl)benzene;1,3-difluoro-2-(2-methylpropyl)benzene;1-isocyano-2-(2-methylpropyl)benzene;1-methyl-2-(2-methylpropyl)benzene;1-methyl-3-(2-methylpropyl)benzene;bis(1-methyl-4-(2-methylpropyl)benzene)
• PubChem CID: 158696321
• Molecular Formula: C75H102ClF2N
• Molecular Weight: 1091.10 g/mol
• Exact Mass: 1089.77
• IUPAC Name: 1-chloro-4-(2-methylpropyl)benzene;1,3-difluoro-2-(2-methylpropyl)benzene;1-isocyano-2-(2-methylpropyl)benzene;1-methyl-2-(2-methylpropyl)benzene;1-methyl-3-(2-methylpropyl)benzene;bis(1-methyl-4-(2-methylpropyl)benzene)
• SMILES: CC(C)Cc1c(F)cccc1F.CC(C)Cc1ccc(Cl)cc1.Cc1ccc(CC(C)C)cc1.Cc1ccc(CC(C)C)cc1.Cc1cccc(CC(C)C)c1.Cc1ccccc1CC(C)C.[C-]#[N+]c1ccccc1CC(C)C
• InChI: InChI=1S/C11H13N.4C11H16.C10H13Cl.C10H12F2/c1-9(2)8-10-6-4-5-7-11(10)12-3;2*1-9(2)8-11-6-4-10(3)5-7-11;1-9(2)7-11-6-4-5-10(3)8-11;1-9(2)8-11-7-5-4-6-10(11)3;1-8(2)7-9-3-5-10(11)6-4-9;1-7(2)6-8-9(11)4-3-5-10(8)12/h4-7,9H,8H2,1-2H3;2*4-7,9H,8H2,1-3H3;4-6,8-9H,7H2,1-3H3;4-7,9H,8H2,1-3H3;3-6,8H,7H2,1-2H3;3-5,7H,6H2,1-2H3
• InChIKey: IGZMBRHFYGNMJK-UHFFFAOYSA-N
• XLogP: 22.91
• TPSA: 4.36 Ų
• Rotatable Bonds: 14
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1091.10
LogP ≤ 5	22.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(2-methylpropyl)benzene;1,3-difluoro-2-(2-methylpropyl)benzene;1-isocyano-2-(2-methylpropyl)benzene;1-methyl-2-(2-methylpropyl)benzene;1-methyl-3-(2-methylpropyl)benzene;bis(1-methyl-4-(2-methylpropyl)benzene)?

The IUPAC name of 1-chloro-4-(2-methylpropyl)benzene;1,3-difluoro-2-(2-methylpropyl)benzene;1-isocyano-2-(2-methylpropyl)benzene;1-methyl-2-(2-methylpropyl)benzene;1-methyl-3-(2-methylpropyl)benzene;bis(1-methyl-4-(2-methylpropyl)benzene) (CID 158696321) is 1-chloro-4-(2-methylpropyl)benzene;1,3-difluoro-2-(2-methylpropyl)benzene;1-isocyano-2-(2-methylpropyl)benzene;1-methyl-2-(2-methylpropyl)benzene;1-methyl-3-(2-methylpropyl)benzene;bis(1-methyl-4-(2-methylpropyl)benzene).

What is the SMILES notation for 1-chloro-4-(2-methylpropyl)benzene;1,3-difluoro-2-(2-methylpropyl)benzene;1-isocyano-2-(2-methylpropyl)benzene;1-methyl-2-(2-methylpropyl)benzene;1-methyl-3-(2-methylpropyl)benzene;bis(1-methyl-4-(2-methylpropyl)benzene)?

The canonical SMILES for 1-chloro-4-(2-methylpropyl)benzene;1,3-difluoro-2-(2-methylpropyl)benzene;1-isocyano-2-(2-methylpropyl)benzene;1-methyl-2-(2-methylpropyl)benzene;1-methyl-3-(2-methylpropyl)benzene;bis(1-methyl-4-(2-methylpropyl)benzene) is CC(C)Cc1c(F)cccc1F.CC(C)Cc1ccc(Cl)cc1.Cc1ccc(CC(C)C)cc1.Cc1ccc(CC(C)C)cc1.Cc1cccc(CC(C)C)c1.Cc1ccccc1CC(C)C.[C-]#[N+]c1ccccc1CC(C)C.

What is the InChIKey of 1-chloro-4-(2-methylpropyl)benzene;1,3-difluoro-2-(2-methylpropyl)benzene;1-isocyano-2-(2-methylpropyl)benzene;1-methyl-2-(2-methylpropyl)benzene;1-methyl-3-(2-methylpropyl)benzene;bis(1-methyl-4-(2-methylpropyl)benzene)?

The InChIKey is IGZMBRHFYGNMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N.4C11H16.C10H13Cl.C10H12F2/c1-9(2)8-10-6-4-5-7-11(10)12-3;2*1-9(2)8-11-6-4-10(3)5-7-11;1-9(2)7-11-6-4-5-10(3)8-11;1-9(2)8-11-7-5-4-6-10(11)3;1-8(2)7-9-3-5-10(11)6-4-9;1-7(2)6-8-9(11)4-3-5-10(8)12/h4-7,9H,8H2,1-2H3;2*4-7,9H,8H2,1-3H3;4-6,8-9H,7H2,1-3H3;4-7,9H,8H2,1-3H3;3-6,8H,7H2,1-2H3;3-5,7H,6H2,1-2H3.

What are the key properties of 1-chloro-4-(2-methylpropyl)benzene;1,3-difluoro-2-(2-methylpropyl)benzene;1-isocyano-2-(2-methylpropyl)benzene;1-methyl-2-(2-methylpropyl)benzene;1-methyl-3-(2-methylpropyl)benzene;bis(1-methyl-4-(2-methylpropyl)benzene)?

1-chloro-4-(2-methylpropyl)benzene;1,3-difluoro-2-(2-methylpropyl)benzene;1-isocyano-2-(2-methylpropyl)benzene;1-methyl-2-(2-methylpropyl)benzene;1-methyl-3-(2-methylpropyl)benzene;bis(1-methyl-4-(2-methylpropyl)benzene) has a molecular weight of 1091.10 g/mol, XLogP of 22.91, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-4-(2-methylpropyl)benzene;1,3-difluoro-2-(2-methylpropyl)benzene;1-isocyano-2-(2-methylpropyl)benzene;1-methyl-2-(2-methylpropyl)benzene;1-methyl-3-(2-methylpropyl)benzene;bis(1-methyl-4-(2-methylpropyl)benzene) is sourced from PubChem (CID 158696321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).