methyl(1,1,1,3,3,4,4,4-octafluorobutan-2-yloxy)phosphinic acid

C5H5F8O3P — CID 87127863

IUPACmethyl(1,1,1,3,3,4,4,4-octafluorobutan-2-yloxy)phosphinic acid
SMILESCP(=O)(O)OC(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H5F8O3P/c1-17(14,15)16-2(4(8,9)10)3(6,7)5(11,12)13/h2H,1H3,(H,14,15)
InChIKeyUKIWPZYYDUAFKT-UHFFFAOYSA-N
MW296.05 g/mol
LogP2.95
Rot. Bonds3

About methyl(1,1,1,3,3,4,4,4-octafluorobutan-2-yloxy)phosphinic acid

methyl(1,1,1,3,3,4,4,4-octafluorobutan-2-yloxy)phosphinic acid (PubChem CID 87127863) has the molecular formula C5H5F8O3P and a molecular weight of 296.05 g/mol. Its IUPAC name is methyl(1,1,1,3,3,4,4,4-octafluorobutan-2-yloxy)phosphinic acid.

Molecular Properties

Compound Namemethyl(1,1,1,3,3,4,4,4-octafluorobutan-2-yloxy)phosphinic acid
PubChem CID87127863
Molecular FormulaC5H5F8O3P
Molecular Weight296.05 g/mol
Exact Mass295.98
IUPAC Namemethyl(1,1,1,3,3,4,4,4-octafluorobutan-2-yloxy)phosphinic acid
SMILESCP(=O)(O)OC(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H5F8O3P/c1-17(14,15)16-2(4(8,9)10)3(6,7)5(11,12)13/h2H,1H3,(H,14,15)
InChIKeyUKIWPZYYDUAFKT-UHFFFAOYSA-N
XLogP2.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.05
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl(1,1,1,3,3,4,4,4-octafluorobutan-2-yloxy)phosphinic acid?
The IUPAC name of methyl(1,1,1,3,3,4,4,4-octafluorobutan-2-yloxy)phosphinic acid (CID 87127863) is methyl(1,1,1,3,3,4,4,4-octafluorobutan-2-yloxy)phosphinic acid.
What is the SMILES notation for methyl(1,1,1,3,3,4,4,4-octafluorobutan-2-yloxy)phosphinic acid?
The canonical SMILES for methyl(1,1,1,3,3,4,4,4-octafluorobutan-2-yloxy)phosphinic acid is CP(=O)(O)OC(C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl(1,1,1,3,3,4,4,4-octafluorobutan-2-yloxy)phosphinic acid?
The InChIKey is UKIWPZYYDUAFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F8O3P/c1-17(14,15)16-2(4(8,9)10)3(6,7)5(11,12)13/h2H,1H3,(H,14,15).
What are the key properties of methyl(1,1,1,3,3,4,4,4-octafluorobutan-2-yloxy)phosphinic acid?
methyl(1,1,1,3,3,4,4,4-octafluorobutan-2-yloxy)phosphinic acid has a molecular weight of 296.05 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl(1,1,1,3,3,4,4,4-octafluorobutan-2-yloxy)phosphinic acid is sourced from PubChem (CID 87127863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).