Isoflurane

C₃H₂ClF₅O — CID 3763

About Isoflurane

Isoflurane (PubChem CID 3763) has the molecular formula C₃H₂ClF₅O and a molecular weight of 184.49 g/mol. Its IUPAC name is 2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane.

Molecular Properties

• Compound Name: Isoflurane
• PubChem CID: 3763
• Molecular Formula: C₃H₂ClF₅O
• Molecular Weight: 184.49 g/mol
• Exact Mass: 183.97
• IUPAC Name: 2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane
• SMILES: FC(F)OC(Cl)C(F)(F)F
• InChI: InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H
• InChIKey: PIWKPBJCKXDKJR-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 10
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	184.49
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Isoflurane?

The IUPAC name of Isoflurane (CID 3763) is 2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane.

What is the SMILES notation for Isoflurane?

The canonical SMILES for Isoflurane is FC(F)OC(Cl)C(F)(F)F.

What is the InChIKey of Isoflurane?

The InChIKey is PIWKPBJCKXDKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H.

What are the key properties of Isoflurane?

Isoflurane has a molecular weight of 184.49 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for Isoflurane is sourced from PubChem (CID 3763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3763 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1493 — approved-drug record (CC BY-SA 4.0)

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