1,1,1,4,4,4-hexafluorobutan-2-yloxy(methyl)phosphinic acid

C5H7F6O3P — CID 87544825

IUPAC1,1,1,4,4,4-hexafluorobutan-2-yloxy(methyl)phosphinic acid
SMILESCP(=O)(O)OC(CC(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H7F6O3P/c1-15(12,13)14-3(5(9,10)11)2-4(6,7)8/h3H,2H2,1H3,(H,12,13)
InChIKeyMTTIGMUBQHVUMU-UHFFFAOYSA-N
MW260.07 g/mol
LogP2.70
Rot. Bonds3

About 1,1,1,4,4,4-hexafluorobutan-2-yloxy(methyl)phosphinic acid

1,1,1,4,4,4-hexafluorobutan-2-yloxy(methyl)phosphinic acid (PubChem CID 87544825) has the molecular formula C5H7F6O3P and a molecular weight of 260.07 g/mol. Its IUPAC name is 1,1,1,4,4,4-hexafluorobutan-2-yloxy(methyl)phosphinic acid.

Molecular Properties

Compound Name1,1,1,4,4,4-hexafluorobutan-2-yloxy(methyl)phosphinic acid
PubChem CID87544825
Molecular FormulaC5H7F6O3P
Molecular Weight260.07 g/mol
Exact Mass260.00
IUPAC Name1,1,1,4,4,4-hexafluorobutan-2-yloxy(methyl)phosphinic acid
SMILESCP(=O)(O)OC(CC(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H7F6O3P/c1-15(12,13)14-3(5(9,10)11)2-4(6,7)8/h3H,2H2,1H3,(H,12,13)
InChIKeyMTTIGMUBQHVUMU-UHFFFAOYSA-N
XLogP2.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.07
LogP ≤ 52.70
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(methyl)phosphinic acid?
The IUPAC name of 1,1,1,4,4,4-hexafluorobutan-2-yloxy(methyl)phosphinic acid (CID 87544825) is 1,1,1,4,4,4-hexafluorobutan-2-yloxy(methyl)phosphinic acid.
What is the SMILES notation for 1,1,1,4,4,4-hexafluorobutan-2-yloxy(methyl)phosphinic acid?
The canonical SMILES for 1,1,1,4,4,4-hexafluorobutan-2-yloxy(methyl)phosphinic acid is CP(=O)(O)OC(CC(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,4,4,4-hexafluorobutan-2-yloxy(methyl)phosphinic acid?
The InChIKey is MTTIGMUBQHVUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F6O3P/c1-15(12,13)14-3(5(9,10)11)2-4(6,7)8/h3H,2H2,1H3,(H,12,13).
What are the key properties of 1,1,1,4,4,4-hexafluorobutan-2-yloxy(methyl)phosphinic acid?
1,1,1,4,4,4-hexafluorobutan-2-yloxy(methyl)phosphinic acid has a molecular weight of 260.07 g/mol, XLogP of 2.70, 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(methyl)phosphinic acid is sourced from PubChem (CID 87544825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).