octyl 2,2,3,3-tetrafluoropropyl 2,2,2-trifluoroethyl phosphate

C13H22F7O4P — CID 87338296

IUPACoctyl 2,2,3,3-tetrafluoropropyl 2,2,2-trifluoroethyl phosphate
SMILESCCCCCCCCOP(=O)(OCC(F)(F)F)OCC(F)(F)C(F)F
InChIInChI=1S/C13H22F7O4P/c1-2-3-4-5-6-7-8-22-25(21,24-10-13(18,19)20)23-9-12(16,17)11(14)15/h11H,2-10H2,1H3
InChIKeyFXNWWHQSZGRLQO-UHFFFAOYSA-N
MW406.28 g/mol
LogP5.97
Rot. Bonds14

About octyl 2,2,3,3-tetrafluoropropyl 2,2,2-trifluoroethyl phosphate

octyl 2,2,3,3-tetrafluoropropyl 2,2,2-trifluoroethyl phosphate (PubChem CID 87338296) has the molecular formula C13H22F7O4P and a molecular weight of 406.28 g/mol. Its IUPAC name is octyl 2,2,3,3-tetrafluoropropyl 2,2,2-trifluoroethyl phosphate.

Molecular Properties

Compound Nameoctyl 2,2,3,3-tetrafluoropropyl 2,2,2-trifluoroethyl phosphate
PubChem CID87338296
Molecular FormulaC13H22F7O4P
Molecular Weight406.28 g/mol
Exact Mass406.11
IUPAC Nameoctyl 2,2,3,3-tetrafluoropropyl 2,2,2-trifluoroethyl phosphate
SMILESCCCCCCCCOP(=O)(OCC(F)(F)F)OCC(F)(F)C(F)F
InChIInChI=1S/C13H22F7O4P/c1-2-3-4-5-6-7-8-22-25(21,24-10-13(18,19)20)23-9-12(16,17)11(14)15/h11H,2-10H2,1H3
InChIKeyFXNWWHQSZGRLQO-UHFFFAOYSA-N
XLogP5.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.28
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dibutyl 2,2,2-trifluoroethyl phosphate
CID 6424864
dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
diheptyl propyl phosphate
CID 22497721
potassium tris-decyl phosphate
CID 21118666
methane;trioctyl phosphate
CID 174464331
alumane;trioctyl phosphate
CID 175071420
dibutyl decyl phosphate
CID 19784867
butyl dihexyl phosphate
CID 22497695
butyl prop-2-enyl 2,2,2-trifluoroethyl phosphate
CID 166490002
(3-dipentoxyphosphoryloxy-2,2-dimethylpropyl) dipentyl phosphate
CID 87867305
2,2,3,3,3-pentafluoropropyl bis(2,2,3,3-tetrafluoropropyl) phosphate
CID 87338363

Frequently Asked Questions

What is the IUPAC name of octyl 2,2,3,3-tetrafluoropropyl 2,2,2-trifluoroethyl phosphate?
The IUPAC name of octyl 2,2,3,3-tetrafluoropropyl 2,2,2-trifluoroethyl phosphate (CID 87338296) is octyl 2,2,3,3-tetrafluoropropyl 2,2,2-trifluoroethyl phosphate.
What is the SMILES notation for octyl 2,2,3,3-tetrafluoropropyl 2,2,2-trifluoroethyl phosphate?
The canonical SMILES for octyl 2,2,3,3-tetrafluoropropyl 2,2,2-trifluoroethyl phosphate is CCCCCCCCOP(=O)(OCC(F)(F)F)OCC(F)(F)C(F)F.
What is the InChIKey of octyl 2,2,3,3-tetrafluoropropyl 2,2,2-trifluoroethyl phosphate?
The InChIKey is FXNWWHQSZGRLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F7O4P/c1-2-3-4-5-6-7-8-22-25(21,24-10-13(18,19)20)23-9-12(16,17)11(14)15/h11H,2-10H2,1H3.
What are the key properties of octyl 2,2,3,3-tetrafluoropropyl 2,2,2-trifluoroethyl phosphate?
octyl 2,2,3,3-tetrafluoropropyl 2,2,2-trifluoroethyl phosphate has a molecular weight of 406.28 g/mol, XLogP of 5.97, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2,2,3,3-tetrafluoropropyl 2,2,2-trifluoroethyl phosphate is sourced from PubChem (CID 87338296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).