[2,2,3,3,4,4,4-heptafluorobutoxy(phenyl)phosphoryl]benzene

C16H12F7O2P — CID 2249238

IUPAC[2,2,3,3,4,4,4-heptafluorobutoxy(phenyl)phosphoryl]benzene
SMILESO=P(OCC(F)(F)C(F)(F)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H12F7O2P/c17-14(18,15(19,20)16(21,22)23)11-25-26(24,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2
InChIKeyXTMMQBINMKHYNZ-UHFFFAOYSA-N
MW400.23 g/mol
LogP4.76
Rot. Bonds6

About [2,2,3,3,4,4,4-heptafluorobutoxy(phenyl)phosphoryl]benzene

[2,2,3,3,4,4,4-heptafluorobutoxy(phenyl)phosphoryl]benzene (PubChem CID 2249238) has the molecular formula C16H12F7O2P and a molecular weight of 400.23 g/mol. Its IUPAC name is [2,2,3,3,4,4,4-heptafluorobutoxy(phenyl)phosphoryl]benzene.

Molecular Properties

Compound Name[2,2,3,3,4,4,4-heptafluorobutoxy(phenyl)phosphoryl]benzene
PubChem CID2249238
Molecular FormulaC16H12F7O2P
Molecular Weight400.23 g/mol
Exact Mass400.05
IUPAC Name[2,2,3,3,4,4,4-heptafluorobutoxy(phenyl)phosphoryl]benzene
SMILESO=P(OCC(F)(F)C(F)(F)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H12F7O2P/c17-14(18,15(19,20)16(21,22)23)11-25-26(24,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2
InChIKeyXTMMQBINMKHYNZ-UHFFFAOYSA-N
XLogP4.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 54.76
H-Bond Donors ≤ 50
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-heptafluorobutoxy(phenyl)phosphoryl]benzene?
The IUPAC name of [2,2,3,3,4,4,4-heptafluorobutoxy(phenyl)phosphoryl]benzene (CID 2249238) is [2,2,3,3,4,4,4-heptafluorobutoxy(phenyl)phosphoryl]benzene.
What is the SMILES notation for [2,2,3,3,4,4,4-heptafluorobutoxy(phenyl)phosphoryl]benzene?
The canonical SMILES for [2,2,3,3,4,4,4-heptafluorobutoxy(phenyl)phosphoryl]benzene is O=P(OCC(F)(F)C(F)(F)C(F)(F)F)(c1ccccc1)c1ccccc1.
What is the InChIKey of [2,2,3,3,4,4,4-heptafluorobutoxy(phenyl)phosphoryl]benzene?
The InChIKey is XTMMQBINMKHYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F7O2P/c17-14(18,15(19,20)16(21,22)23)11-25-26(24,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2.
What are the key properties of [2,2,3,3,4,4,4-heptafluorobutoxy(phenyl)phosphoryl]benzene?
[2,2,3,3,4,4,4-heptafluorobutoxy(phenyl)phosphoryl]benzene has a molecular weight of 400.23 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,3,3,4,4,4-heptafluorobutoxy(phenyl)phosphoryl]benzene is sourced from PubChem (CID 2249238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).