XLKPSGXKGRUPER-UHFFFAOYSA-N

C₁₀H₁₃F₆IO₃ — CID 126552258

About XLKPSGXKGRUPER-UHFFFAOYSA-N

XLKPSGXKGRUPER-UHFFFAOYSA-N (PubChem CID 126552258) has the molecular formula C₁₀H₁₃F₆IO₃ and a molecular weight of 422.10 g/mol. Its IUPAC name is [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-iodobutanoate.

Molecular Properties

• Compound Name: XLKPSGXKGRUPER-UHFFFAOYSA-N
• PubChem CID: 126552258
• Molecular Formula: C₁₀H₁₃F₆IO₃
• Molecular Weight: 422.10 g/mol
• Exact Mass: 421.98
• IUPAC Name: [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-iodobutanoate
• SMILES: CCC(I)C(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H13F6IO3/c1-3-6(17)7(18)20-5(2)4-8(19,9(11,12)13)10(14,15)16/h5-6,19H,3-4H2,1-2H3
• InChIKey: XLKPSGXKGRUPER-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.10
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of XLKPSGXKGRUPER-UHFFFAOYSA-N (CID 126552258) is [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-iodobutanoate.

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

The canonical SMILES for XLKPSGXKGRUPER-UHFFFAOYSA-N is CCC(I)C(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of XLKPSGXKGRUPER-UHFFFAOYSA-N?

The InChIKey is XLKPSGXKGRUPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F6IO3/c1-3-6(17)7(18)20-5(2)4-8(19,9(11,12)13)10(14,15)16/h5-6,19H,3-4H2,1-2H3.

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

XLKPSGXKGRUPER-UHFFFAOYSA-N has a molecular weight of 422.10 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for XLKPSGXKGRUPER-UHFFFAOYSA-N is sourced from PubChem (CID 126552258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126552258 — identifiers, structure, computed properties (public domain)

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