1,1,1,5,5,5-hexafluoro-2-methoxypent-3-yn-2-ol

C6H4F6O2 — CID 140706154

IUPAC1,1,1,5,5,5-hexafluoro-2-methoxypent-3-yn-2-ol
SMILESCOC(O)(C#CC(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H4F6O2/c1-14-4(13,6(10,11)12)2-3-5(7,8)9/h13H,1H3
InChIKeyQDBYLVLMBWMRRY-UHFFFAOYSA-N
MW222.08 g/mol
LogP1.45
Rot. Bonds1

About 1,1,1,5,5,5-hexafluoro-2-methoxypent-3-yn-2-ol

1,1,1,5,5,5-hexafluoro-2-methoxypent-3-yn-2-ol (PubChem CID 140706154) has the molecular formula C6H4F6O2 and a molecular weight of 222.08 g/mol. Its IUPAC name is 1,1,1,5,5,5-hexafluoro-2-methoxypent-3-yn-2-ol.

Molecular Properties

Compound Name1,1,1,5,5,5-hexafluoro-2-methoxypent-3-yn-2-ol
PubChem CID140706154
Molecular FormulaC6H4F6O2
Molecular Weight222.08 g/mol
Exact Mass222.01
IUPAC Name1,1,1,5,5,5-hexafluoro-2-methoxypent-3-yn-2-ol
SMILESCOC(O)(C#CC(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H4F6O2/c1-14-4(13,6(10,11)12)2-3-5(7,8)9/h13H,1H3
InChIKeyQDBYLVLMBWMRRY-UHFFFAOYSA-N
XLogP1.45
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.08
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,5,5,5-hexafluoro-2-methoxypent-3-yn-2-ol?
The IUPAC name of 1,1,1,5,5,5-hexafluoro-2-methoxypent-3-yn-2-ol (CID 140706154) is 1,1,1,5,5,5-hexafluoro-2-methoxypent-3-yn-2-ol.
What is the SMILES notation for 1,1,1,5,5,5-hexafluoro-2-methoxypent-3-yn-2-ol?
The canonical SMILES for 1,1,1,5,5,5-hexafluoro-2-methoxypent-3-yn-2-ol is COC(O)(C#CC(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,5,5,5-hexafluoro-2-methoxypent-3-yn-2-ol?
The InChIKey is QDBYLVLMBWMRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F6O2/c1-14-4(13,6(10,11)12)2-3-5(7,8)9/h13H,1H3.
What are the key properties of 1,1,1,5,5,5-hexafluoro-2-methoxypent-3-yn-2-ol?
1,1,1,5,5,5-hexafluoro-2-methoxypent-3-yn-2-ol has a molecular weight of 222.08 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,5,5,5-hexafluoro-2-methoxypent-3-yn-2-ol is sourced from PubChem (CID 140706154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).