Clofoctol

C₂₁H₂₆Cl₂O — CID 2799

About Clofoctol

Clofoctol (PubChem CID 2799) has the molecular formula C₂₁H₂₆Cl₂O and a molecular weight of 365.34 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

• Compound Name: Clofoctol
• PubChem CID: 2799
• Molecular Formula: C₂₁H₂₆Cl₂O
• Molecular Weight: 365.34 g/mol
• Exact Mass: 364.14
• IUPAC Name: 2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
• SMILES: CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1
• InChI: InChI=1S/C21H26Cl2O/c1-20(2,3)13-21(4,5)16-7-9-19(24)15(11-16)10-14-6-8-17(22)12-18(14)23/h6-9,11-12,24H,10,13H2,1-5H3
• InChIKey: HQVZOORKDNCGCK-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	365.34
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of Clofoctol?

The IUPAC name of Clofoctol (CID 2799) is 2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol.

What is the SMILES notation for Clofoctol?

The canonical SMILES for Clofoctol is CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1.

What is the InChIKey of Clofoctol?

The InChIKey is HQVZOORKDNCGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2O/c1-20(2,3)13-21(4,5)16-7-9-19(24)15(11-16)10-14-6-8-17(22)12-18(14)23/h6-9,11-12,24H,10,13H2,1-5H3.

What are the key properties of Clofoctol?

Clofoctol has a molecular weight of 365.34 g/mol, XLogP of 7.00, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for Clofoctol is sourced from PubChem (CID 2799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2799 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3109 — approved-drug record (CC BY-SA 4.0)

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