XWKURTMJGASAEX-UHFFFAOYSA-N

C₅H₄F₃NO — CID 141425315

About XWKURTMJGASAEX-UHFFFAOYSA-N

XWKURTMJGASAEX-UHFFFAOYSA-N (PubChem CID 141425315) has the molecular formula C₅H₄F₃NO and a molecular weight of 151.09 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethoxy)prop-2-enenitrile.

Molecular Properties

• Compound Name: XWKURTMJGASAEX-UHFFFAOYSA-N
• PubChem CID: 141425315
• Molecular Formula: C₅H₄F₃NO
• Molecular Weight: 151.09 g/mol
• Exact Mass: 151.02
• IUPAC Name: 2-(2,2,2-trifluoroethoxy)prop-2-enenitrile
• SMILES: C=C(C#N)OCC(F)(F)F
• InChI: InChI=1S/C5H4F3NO/c1-4(2-9)10-3-5(6,7)8/h1,3H2
• InChIKey: XWKURTMJGASAEX-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 33.02 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 10
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	151.09
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of XWKURTMJGASAEX-UHFFFAOYSA-N (CID 141425315) is 2-(2,2,2-trifluoroethoxy)prop-2-enenitrile.

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

The canonical SMILES for XWKURTMJGASAEX-UHFFFAOYSA-N is C=C(C#N)OCC(F)(F)F.

What is the InChIKey of XWKURTMJGASAEX-UHFFFAOYSA-N?

The InChIKey is XWKURTMJGASAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3NO/c1-4(2-9)10-3-5(6,7)8/h1,3H2.

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

XWKURTMJGASAEX-UHFFFAOYSA-N has a molecular weight of 151.09 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for XWKURTMJGASAEX-UHFFFAOYSA-N is sourced from PubChem (CID 141425315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141425315 — identifiers, structure, computed properties (public domain)

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