bis(2,2,3,3,3-pentafluoropropyl) propyl phosphate

C9H11F10O4P — CID 86232148

IUPACbis(2,2,3,3,3-pentafluoropropyl) propyl phosphate
SMILESCCCOP(=O)(OCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H11F10O4P/c1-2-3-21-24(20,22-4-6(10,11)8(14,15)16)23-5-7(12,13)9(17,18)19/h2-5H2,1H3
InChIKeyIEUHHBGZYJBAAN-UHFFFAOYSA-N
MW404.14 g/mol
LogP4.95
Rot. Bonds9

About bis(2,2,3,3,3-pentafluoropropyl) propyl phosphate

bis(2,2,3,3,3-pentafluoropropyl) propyl phosphate (PubChem CID 86232148) has the molecular formula C9H11F10O4P and a molecular weight of 404.14 g/mol. Its IUPAC name is bis(2,2,3,3,3-pentafluoropropyl) propyl phosphate.

Molecular Properties

Compound Namebis(2,2,3,3,3-pentafluoropropyl) propyl phosphate
PubChem CID86232148
Molecular FormulaC9H11F10O4P
Molecular Weight404.14 g/mol
Exact Mass404.02
IUPAC Namebis(2,2,3,3,3-pentafluoropropyl) propyl phosphate
SMILESCCCOP(=O)(OCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H11F10O4P/c1-2-3-21-24(20,22-4-6(10,11)8(14,15)16)23-5-7(12,13)9(17,18)19/h2-5H2,1H3
InChIKeyIEUHHBGZYJBAAN-UHFFFAOYSA-N
XLogP4.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.14
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4,4-heptafluorobutyl methyl propyl phosphate
CID 140877788
dibutyl 2,2,2-trifluoroethyl phosphate
CID 6424864
2,2,3,3,3-pentafluoropropyl bis(2,2,3,3-tetrafluoropropyl) phosphate
CID 87338363
1,1,2,2,3,3,4-heptafluorobutyl dipropyl phosphate
CID 87919122
(3-dipentoxyphosphoryloxy-2,2-dimethylpropyl) dipentyl phosphate
CID 87867305
butyl prop-2-enyl 2,2,2-trifluoroethyl phosphate
CID 166490002
diheptyl propyl phosphate
CID 22497721
octyl 2,2,3,3-tetrafluoropropyl 2,2,2-trifluoroethyl phosphate
CID 87338296
(1-dipropoxyphosphoryl-2,2,2-trifluoroethyl) dipropyl phosphate
CID 13179232
diiodo propyl phosphate
CID 175578929
tributyl phosphate;trihydrochloride
CID 173157313
europium;tributyl phosphate
CID 90187569

Frequently Asked Questions

What is the IUPAC name of bis(2,2,3,3,3-pentafluoropropyl) propyl phosphate?
The IUPAC name of bis(2,2,3,3,3-pentafluoropropyl) propyl phosphate (CID 86232148) is bis(2,2,3,3,3-pentafluoropropyl) propyl phosphate.
What is the SMILES notation for bis(2,2,3,3,3-pentafluoropropyl) propyl phosphate?
The canonical SMILES for bis(2,2,3,3,3-pentafluoropropyl) propyl phosphate is CCCOP(=O)(OCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)F.
What is the InChIKey of bis(2,2,3,3,3-pentafluoropropyl) propyl phosphate?
The InChIKey is IEUHHBGZYJBAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F10O4P/c1-2-3-21-24(20,22-4-6(10,11)8(14,15)16)23-5-7(12,13)9(17,18)19/h2-5H2,1H3.
What are the key properties of bis(2,2,3,3,3-pentafluoropropyl) propyl phosphate?
bis(2,2,3,3,3-pentafluoropropyl) propyl phosphate has a molecular weight of 404.14 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,3,3,3-pentafluoropropyl) propyl phosphate is sourced from PubChem (CID 86232148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).