Resorcinol compound 27

C₉H₉F₃O₂ — CID 85471321

About Resorcinol compound 27

Resorcinol compound 27 (PubChem CID 85471321) has the molecular formula C₉H₉F₃O₂ and a molecular weight of 206.16 g/mol. Its IUPAC name is 4-ethyl-5-(trifluoromethyl)benzene-1,3-diol.

Molecular Properties

• Compound Name: Resorcinol compound 27
• PubChem CID: 85471321
• Molecular Formula: C₉H₉F₃O₂
• Molecular Weight: 206.16 g/mol
• Exact Mass: 206.06
• IUPAC Name: 4-ethyl-5-(trifluoromethyl)benzene-1,3-diol
• SMILES: CCc1c(O)cc(O)cc1C(F)(F)F
• InChI: InChI=1S/C9H9F3O2/c1-2-6-7(9(10,11)12)3-5(13)4-8(6)14/h3-4,13-14H,2H2,1H3
• InChIKey: KNSOMAAWMTUOTF-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	206.16
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of Resorcinol compound 27?

The IUPAC name of Resorcinol compound 27 (CID 85471321) is 4-ethyl-5-(trifluoromethyl)benzene-1,3-diol.

What is the SMILES notation for Resorcinol compound 27?

The canonical SMILES for Resorcinol compound 27 is CCc1c(O)cc(O)cc1C(F)(F)F.

What is the InChIKey of Resorcinol compound 27?

The InChIKey is KNSOMAAWMTUOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O2/c1-2-6-7(9(10,11)12)3-5(13)4-8(6)14/h3-4,13-14H,2H2,1H3.

What are the key properties of Resorcinol compound 27?

Resorcinol compound 27 has a molecular weight of 206.16 g/mol, XLogP of 2.68, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Resorcinol compound 27 is sourced from PubChem (CID 85471321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 85471321 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.