2-(4-propan-2-ylphenyl)-2-(trifluoromethyl)oxetane

C₁₃H₁₅F₃O — CID 167219163

About 2-(4-propan-2-ylphenyl)-2-(trifluoromethyl)oxetane

2-(4-propan-2-ylphenyl)-2-(trifluoromethyl)oxetane (PubChem CID 167219163) has the molecular formula C₁₃H₁₅F₃O and a molecular weight of 244.26 g/mol. Its IUPAC name is 2-(4-propan-2-ylphenyl)-2-(trifluoromethyl)oxetane.

Molecular Properties

• Compound Name: 2-(4-propan-2-ylphenyl)-2-(trifluoromethyl)oxetane
• PubChem CID: 167219163
• Molecular Formula: C₁₃H₁₅F₃O
• Molecular Weight: 244.26 g/mol
• Exact Mass: 244.11
• IUPAC Name: 2-(4-propan-2-ylphenyl)-2-(trifluoromethyl)oxetane
• SMILES: CC(C)c1ccc(C2(C(F)(F)F)CCO2)cc1
• InChI: InChI=1S/C13H15F3O/c1-9(2)10-3-5-11(6-4-10)12(7-8-17-12)13(14,15)16/h3-6,9H,7-8H2,1-2H3
• InChIKey: RMNSQPXTAKEBKX-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	244.26
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylphenyl)-2-(trifluoromethyl)oxetane?

The IUPAC name of 2-(4-propan-2-ylphenyl)-2-(trifluoromethyl)oxetane (CID 167219163) is 2-(4-propan-2-ylphenyl)-2-(trifluoromethyl)oxetane.

What is the SMILES notation for 2-(4-propan-2-ylphenyl)-2-(trifluoromethyl)oxetane?

The canonical SMILES for 2-(4-propan-2-ylphenyl)-2-(trifluoromethyl)oxetane is CC(C)c1ccc(C2(C(F)(F)F)CCO2)cc1.

What is the InChIKey of 2-(4-propan-2-ylphenyl)-2-(trifluoromethyl)oxetane?

The InChIKey is RMNSQPXTAKEBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O/c1-9(2)10-3-5-11(6-4-10)12(7-8-17-12)13(14,15)16/h3-6,9H,7-8H2,1-2H3.

What are the key properties of 2-(4-propan-2-ylphenyl)-2-(trifluoromethyl)oxetane?

2-(4-propan-2-ylphenyl)-2-(trifluoromethyl)oxetane has a molecular weight of 244.26 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-propan-2-ylphenyl)-2-(trifluoromethyl)oxetane is sourced from PubChem (CID 167219163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 167219163 — identifiers, structure, computed properties (public domain)

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