Halothane

C₂HBrClF₃ — CID 3562

About Halothane

Halothane (PubChem CID 3562) has the molecular formula C₂HBrClF₃ and a molecular weight of 197.38 g/mol. Its IUPAC name is 2-bromo-2-chloro-1,1,1-trifluoroethane.

Molecular Properties

• Compound Name: Halothane
• PubChem CID: 3562
• Molecular Formula: C₂HBrClF₃
• Molecular Weight: 197.38 g/mol
• Exact Mass: 195.89
• IUPAC Name: 2-bromo-2-chloro-1,1,1-trifluoroethane
• SMILES: FC(F)(F)C(Cl)Br
• InChI: InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H
• InChIKey: BCQZXOMGPXTTIC-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 0.00 Ų
• Heavy Atoms: 7
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	197.38
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Halothane?

The IUPAC name of Halothane (CID 3562) is 2-bromo-2-chloro-1,1,1-trifluoroethane.

What is the SMILES notation for Halothane?

The canonical SMILES for Halothane is FC(F)(F)C(Cl)Br.

What is the InChIKey of Halothane?

The InChIKey is BCQZXOMGPXTTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H.

What are the key properties of Halothane?

Halothane has a molecular weight of 197.38 g/mol, XLogP of 2.51, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for Halothane is sourced from PubChem (CID 3562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3562 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1356 — approved-drug record (CC BY-SA 4.0)

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