bis(2,2,3,3,4,4,4-heptafluorobutoxy)phosphorylbenzene

C14H9F14O3P — CID 2829397

IUPACbis(2,2,3,3,4,4,4-heptafluorobutoxy)phosphorylbenzene
SMILESO=P(OCC(F)(F)C(F)(F)C(F)(F)F)(OCC(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C14H9F14O3P/c15-9(16,11(19,20)13(23,24)25)6-30-32(29,8-4-2-1-3-5-8)31-7-10(17,18)12(21,22)14(26,27)28/h1-5H,6-7H2
InChIKeyMXDLFIUWYJPRPF-UHFFFAOYSA-N
MW522.17 g/mol
LogP6.20
Rot. Bonds9

About bis(2,2,3,3,4,4,4-heptafluorobutoxy)phosphorylbenzene

bis(2,2,3,3,4,4,4-heptafluorobutoxy)phosphorylbenzene (PubChem CID 2829397) has the molecular formula C14H9F14O3P and a molecular weight of 522.17 g/mol. Its IUPAC name is bis(2,2,3,3,4,4,4-heptafluorobutoxy)phosphorylbenzene.

Molecular Properties

Compound Namebis(2,2,3,3,4,4,4-heptafluorobutoxy)phosphorylbenzene
PubChem CID2829397
Molecular FormulaC14H9F14O3P
Molecular Weight522.17 g/mol
Exact Mass522.01
IUPAC Namebis(2,2,3,3,4,4,4-heptafluorobutoxy)phosphorylbenzene
SMILESO=P(OCC(F)(F)C(F)(F)C(F)(F)F)(OCC(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C14H9F14O3P/c15-9(16,11(19,20)13(23,24)25)6-30-32(29,8-4-2-1-3-5-8)31-7-10(17,18)12(21,22)14(26,27)28/h1-5H,6-7H2
InChIKeyMXDLFIUWYJPRPF-UHFFFAOYSA-N
XLogP6.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.17
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 bis(2,2,3,3,4,4,4-heptafluorobutoxy)phosphorylbenzene?
The IUPAC name of bis(2,2,3,3,4,4,4-heptafluorobutoxy)phosphorylbenzene (CID 2829397) is bis(2,2,3,3,4,4,4-heptafluorobutoxy)phosphorylbenzene.
What is the SMILES notation for bis(2,2,3,3,4,4,4-heptafluorobutoxy)phosphorylbenzene?
The canonical SMILES for bis(2,2,3,3,4,4,4-heptafluorobutoxy)phosphorylbenzene is O=P(OCC(F)(F)C(F)(F)C(F)(F)F)(OCC(F)(F)C(F)(F)C(F)(F)F)c1ccccc1.
What is the InChIKey of bis(2,2,3,3,4,4,4-heptafluorobutoxy)phosphorylbenzene?
The InChIKey is MXDLFIUWYJPRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F14O3P/c15-9(16,11(19,20)13(23,24)25)6-30-32(29,8-4-2-1-3-5-8)31-7-10(17,18)12(21,22)14(26,27)28/h1-5H,6-7H2.
What are the key properties of bis(2,2,3,3,4,4,4-heptafluorobutoxy)phosphorylbenzene?
bis(2,2,3,3,4,4,4-heptafluorobutoxy)phosphorylbenzene has a molecular weight of 522.17 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,3,3,4,4,4-heptafluorobutoxy)phosphorylbenzene is sourced from PubChem (CID 2829397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).