1,1,1,4,4,4-hexafluorobutan-2-yloxy-hydroxy-oxophosphanium

C4H4F6O3P+ — CID 87734606

IUPAC1,1,1,4,4,4-hexafluorobutan-2-yloxy-hydroxy-oxophosphanium
SMILESO=[P+](O)OC(CC(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H3F6O3P/c5-3(6,7)1-2(4(8,9)10)13-14(11)12/h2H,1H2/p+1
InChIKeyHVNYHXSEFNNPFK-UHFFFAOYSA-O
MW245.03 g/mol
LogP2.54
Rot. Bonds3

About 1,1,1,4,4,4-hexafluorobutan-2-yloxy-hydroxy-oxophosphanium

1,1,1,4,4,4-hexafluorobutan-2-yloxy-hydroxy-oxophosphanium (PubChem CID 87734606) has the molecular formula C4H4F6O3P+ and a molecular weight of 245.03 g/mol. Its IUPAC name is 1,1,1,4,4,4-hexafluorobutan-2-yloxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name1,1,1,4,4,4-hexafluorobutan-2-yloxy-hydroxy-oxophosphanium
PubChem CID87734606
Molecular FormulaC4H4F6O3P+
Molecular Weight245.03 g/mol
Exact Mass244.98
IUPAC Name1,1,1,4,4,4-hexafluorobutan-2-yloxy-hydroxy-oxophosphanium
SMILESO=[P+](O)OC(CC(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H3F6O3P/c5-3(6,7)1-2(4(8,9)10)13-14(11)12/h2H,1H2/p+1
InChIKeyHVNYHXSEFNNPFK-UHFFFAOYSA-O
XLogP2.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.03
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,4,4,4-hexafluorobutan-2-yloxy-hydroxy-oxophosphanium?
The IUPAC name of 1,1,1,4,4,4-hexafluorobutan-2-yloxy-hydroxy-oxophosphanium (CID 87734606) is 1,1,1,4,4,4-hexafluorobutan-2-yloxy-hydroxy-oxophosphanium.
What is the SMILES notation for 1,1,1,4,4,4-hexafluorobutan-2-yloxy-hydroxy-oxophosphanium?
The canonical SMILES for 1,1,1,4,4,4-hexafluorobutan-2-yloxy-hydroxy-oxophosphanium is O=[P+](O)OC(CC(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,4,4,4-hexafluorobutan-2-yloxy-hydroxy-oxophosphanium?
The InChIKey is HVNYHXSEFNNPFK-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H3F6O3P/c5-3(6,7)1-2(4(8,9)10)13-14(11)12/h2H,1H2/p+1.
What are the key properties of 1,1,1,4,4,4-hexafluorobutan-2-yloxy-hydroxy-oxophosphanium?
1,1,1,4,4,4-hexafluorobutan-2-yloxy-hydroxy-oxophosphanium has a molecular weight of 245.03 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,4,4-hexafluorobutan-2-yloxy-hydroxy-oxophosphanium is sourced from PubChem (CID 87734606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).