Mabuterol

C₁₃H₁₈ClF₃N₂O — CID 3995

About Mabuterol

Mabuterol (PubChem CID 3995) has the molecular formula C₁₃H₁₈ClF₃N₂O and a molecular weight of 310.75 g/mol. Its IUPAC name is 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol.

Molecular Properties

• Compound Name: Mabuterol
• PubChem CID: 3995
• Molecular Formula: C₁₃H₁₈ClF₃N₂O
• Molecular Weight: 310.75 g/mol
• Exact Mass: 310.11
• IUPAC Name: 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol
• SMILES: CC(C)(C)NCC(O)c1cc(Cl)c(N)c(C(F)(F)F)c1
• InChI: InChI=1S/C13H18ClF3N2O/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7/h4-5,10,19-20H,6,18H2,1-3H3
• InChIKey: JSJCTEKTBOKRST-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 58.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	310.75
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Mabuterol?

The IUPAC name of Mabuterol (CID 3995) is 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol.

What is the SMILES notation for Mabuterol?

The canonical SMILES for Mabuterol is CC(C)(C)NCC(O)c1cc(Cl)c(N)c(C(F)(F)F)c1.

What is the InChIKey of Mabuterol?

The InChIKey is JSJCTEKTBOKRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF3N2O/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7/h4-5,10,19-20H,6,18H2,1-3H3.

What are the key properties of Mabuterol?

Mabuterol has a molecular weight of 310.75 g/mol, XLogP of 3.36, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Mabuterol is sourced from PubChem (CID 3995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3995 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1623 — approved-drug record (CC BY-SA 4.0)

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