BXKKWRXGVJSCMA-UHFFFAOYSA-N

C₈H₁₃F₃O — CID 116875849

About BXKKWRXGVJSCMA-UHFFFAOYSA-N

BXKKWRXGVJSCMA-UHFFFAOYSA-N (PubChem CID 116875849) has the molecular formula C₈H₁₃F₃O and a molecular weight of 182.18 g/mol. Its IUPAC name is 3-tert-butyl-3-(trifluoromethyl)oxetane.

Molecular Properties

• Compound Name: BXKKWRXGVJSCMA-UHFFFAOYSA-N
• PubChem CID: 116875849
• Molecular Formula: C₈H₁₃F₃O
• Molecular Weight: 182.18 g/mol
• Exact Mass: 182.09
• IUPAC Name: 3-tert-butyl-3-(trifluoromethyl)oxetane
• SMILES: CC(C)(C)C1(C(F)(F)F)COC1
• InChI: InChI=1S/C8H13F3O/c1-6(2,3)7(4-12-5-7)8(9,10)11/h4-5H2,1-3H3
• InChIKey: BXKKWRXGVJSCMA-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	182.18
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of BXKKWRXGVJSCMA-UHFFFAOYSA-N?

The IUPAC name of BXKKWRXGVJSCMA-UHFFFAOYSA-N (CID 116875849) is 3-tert-butyl-3-(trifluoromethyl)oxetane.

What is the SMILES notation for BXKKWRXGVJSCMA-UHFFFAOYSA-N?

The canonical SMILES for BXKKWRXGVJSCMA-UHFFFAOYSA-N is CC(C)(C)C1(C(F)(F)F)COC1.

What is the InChIKey of BXKKWRXGVJSCMA-UHFFFAOYSA-N?

The InChIKey is BXKKWRXGVJSCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O/c1-6(2,3)7(4-12-5-7)8(9,10)11/h4-5H2,1-3H3.

What are the key properties of BXKKWRXGVJSCMA-UHFFFAOYSA-N?

BXKKWRXGVJSCMA-UHFFFAOYSA-N has a molecular weight of 182.18 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for BXKKWRXGVJSCMA-UHFFFAOYSA-N is sourced from PubChem (CID 116875849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 116875849 — identifiers, structure, computed properties (public domain)

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