butan-2-yloxy-(1,1-difluoro-4-triethoxysilylbutyl)phosphinic acid

C14H31F2O6PSi — CID 87842087

IUPACbutan-2-yloxy-(1,1-difluoro-4-triethoxysilylbutyl)phosphinic acid
SMILESCCO[Si](CCCC(F)(F)P(=O)(O)OC(C)CC)(OCC)OCC
InChIInChI=1S/C14H31F2O6PSi/c1-6-13(5)22-23(17,18)14(15,16)11-10-12-24(19-7-2,20-8-3)21-9-4/h13H,6-12H2,1-5H3,(H,17,18)
InChIKeyMIHYDRPKQKHWEL-UHFFFAOYSA-N
MW392.45 g/mol
LogP4.41
Rot. Bonds14

About butan-2-yloxy-(1,1-difluoro-4-triethoxysilylbutyl)phosphinic acid

butan-2-yloxy-(1,1-difluoro-4-triethoxysilylbutyl)phosphinic acid (PubChem CID 87842087) has the molecular formula C14H31F2O6PSi and a molecular weight of 392.45 g/mol. Its IUPAC name is butan-2-yloxy-(1,1-difluoro-4-triethoxysilylbutyl)phosphinic acid.

Molecular Properties

Compound Namebutan-2-yloxy-(1,1-difluoro-4-triethoxysilylbutyl)phosphinic acid
PubChem CID87842087
Molecular FormulaC14H31F2O6PSi
Molecular Weight392.45 g/mol
Exact Mass392.16
IUPAC Namebutan-2-yloxy-(1,1-difluoro-4-triethoxysilylbutyl)phosphinic acid
SMILESCCO[Si](CCCC(F)(F)P(=O)(O)OC(C)CC)(OCC)OCC
InChIInChI=1S/C14H31F2O6PSi/c1-6-13(5)22-23(17,18)14(15,16)11-10-12-24(19-7-2,20-8-3)21-9-4/h13H,6-12H2,1-5H3,(H,17,18)
InChIKeyMIHYDRPKQKHWEL-UHFFFAOYSA-N
XLogP4.41
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butan-2-yloxy-(1,1-difluoro-4-triethoxysilylbutyl)phosphinic acid?
The IUPAC name of butan-2-yloxy-(1,1-difluoro-4-triethoxysilylbutyl)phosphinic acid (CID 87842087) is butan-2-yloxy-(1,1-difluoro-4-triethoxysilylbutyl)phosphinic acid.
What is the SMILES notation for butan-2-yloxy-(1,1-difluoro-4-triethoxysilylbutyl)phosphinic acid?
The canonical SMILES for butan-2-yloxy-(1,1-difluoro-4-triethoxysilylbutyl)phosphinic acid is CCO[Si](CCCC(F)(F)P(=O)(O)OC(C)CC)(OCC)OCC.
What is the InChIKey of butan-2-yloxy-(1,1-difluoro-4-triethoxysilylbutyl)phosphinic acid?
The InChIKey is MIHYDRPKQKHWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31F2O6PSi/c1-6-13(5)22-23(17,18)14(15,16)11-10-12-24(19-7-2,20-8-3)21-9-4/h13H,6-12H2,1-5H3,(H,17,18).
What are the key properties of butan-2-yloxy-(1,1-difluoro-4-triethoxysilylbutyl)phosphinic acid?
butan-2-yloxy-(1,1-difluoro-4-triethoxysilylbutyl)phosphinic acid has a molecular weight of 392.45 g/mol, XLogP of 4.41, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yloxy-(1,1-difluoro-4-triethoxysilylbutyl)phosphinic acid is sourced from PubChem (CID 87842087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).