(2,2,3,3,4,4,4-heptafluoro-1-phenylbutoxy)-phenylphosphinic acid

C16H12F7O3P — CID 2897885

IUPAC(2,2,3,3,4,4,4-heptafluoro-1-phenylbutoxy)-phenylphosphinic acid
SMILESO=P(O)(OC(c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H12F7O3P/c17-14(18,15(19,20)16(21,22)23)13(11-7-3-1-4-8-11)26-27(24,25)12-9-5-2-6-10-12/h1-10,13H,(H,24,25)
InChIKeyWQPHWZFYAVBLJS-UHFFFAOYSA-N
MW416.23 g/mol
LogP5.09
Rot. Bonds6

About (2,2,3,3,4,4,4-heptafluoro-1-phenylbutoxy)-phenylphosphinic acid

(2,2,3,3,4,4,4-heptafluoro-1-phenylbutoxy)-phenylphosphinic acid (PubChem CID 2897885) has the molecular formula C16H12F7O3P and a molecular weight of 416.23 g/mol. Its IUPAC name is (2,2,3,3,4,4,4-heptafluoro-1-phenylbutoxy)-phenylphosphinic acid.

Molecular Properties

Compound Name(2,2,3,3,4,4,4-heptafluoro-1-phenylbutoxy)-phenylphosphinic acid
PubChem CID2897885
Molecular FormulaC16H12F7O3P
Molecular Weight416.23 g/mol
Exact Mass416.04
IUPAC Name(2,2,3,3,4,4,4-heptafluoro-1-phenylbutoxy)-phenylphosphinic acid
SMILESO=P(O)(OC(c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H12F7O3P/c17-14(18,15(19,20)16(21,22)23)13(11-7-3-1-4-8-11)26-27(24,25)12-9-5-2-6-10-12/h1-10,13H,(H,24,25)
InChIKeyWQPHWZFYAVBLJS-UHFFFAOYSA-N
XLogP5.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.23
LogP ≤ 55.09
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 (2,2,3,3,4,4,4-heptafluoro-1-phenylbutoxy)-phenylphosphinic acid?
The IUPAC name of (2,2,3,3,4,4,4-heptafluoro-1-phenylbutoxy)-phenylphosphinic acid (CID 2897885) is (2,2,3,3,4,4,4-heptafluoro-1-phenylbutoxy)-phenylphosphinic acid.
What is the SMILES notation for (2,2,3,3,4,4,4-heptafluoro-1-phenylbutoxy)-phenylphosphinic acid?
The canonical SMILES for (2,2,3,3,4,4,4-heptafluoro-1-phenylbutoxy)-phenylphosphinic acid is O=P(O)(OC(c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1.
What is the InChIKey of (2,2,3,3,4,4,4-heptafluoro-1-phenylbutoxy)-phenylphosphinic acid?
The InChIKey is WQPHWZFYAVBLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F7O3P/c17-14(18,15(19,20)16(21,22)23)13(11-7-3-1-4-8-11)26-27(24,25)12-9-5-2-6-10-12/h1-10,13H,(H,24,25).
What are the key properties of (2,2,3,3,4,4,4-heptafluoro-1-phenylbutoxy)-phenylphosphinic acid?
(2,2,3,3,4,4,4-heptafluoro-1-phenylbutoxy)-phenylphosphinic acid has a molecular weight of 416.23 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,3,3,4,4,4-heptafluoro-1-phenylbutoxy)-phenylphosphinic acid is sourced from PubChem (CID 2897885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).