diethyl 1,1,1,3,3,3-hexafluoropropan-2-yl phosphate

C7H11F6O4P — CID 12513073

IUPACdiethyl 1,1,1,3,3,3-hexafluoropropan-2-yl phosphate
SMILESCCOP(=O)(OCC)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H11F6O4P/c1-3-15-18(14,16-4-2)17-5(6(8,9)10)7(11,12)13/h5H,3-4H2,1-2H3
InChIKeyYEMNWQQLKIIPRQ-UHFFFAOYSA-N
MW304.12 g/mol
LogP3.68
Rot. Bonds6

About diethyl 1,1,1,3,3,3-hexafluoropropan-2-yl phosphate

diethyl 1,1,1,3,3,3-hexafluoropropan-2-yl phosphate (PubChem CID 12513073) has the molecular formula C7H11F6O4P and a molecular weight of 304.12 g/mol. Its IUPAC name is diethyl 1,1,1,3,3,3-hexafluoropropan-2-yl phosphate.

Molecular Properties

Compound Namediethyl 1,1,1,3,3,3-hexafluoropropan-2-yl phosphate
PubChem CID12513073
Molecular FormulaC7H11F6O4P
Molecular Weight304.12 g/mol
Exact Mass304.03
IUPAC Namediethyl 1,1,1,3,3,3-hexafluoropropan-2-yl phosphate
SMILESCCOP(=O)(OCC)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H11F6O4P/c1-3-15-18(14,16-4-2)17-5(6(8,9)10)7(11,12)13/h5H,3-4H2,1-2H3
InChIKeyYEMNWQQLKIIPRQ-UHFFFAOYSA-N
XLogP3.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.12
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 1,1,1,3,3,3-hexafluoropropan-2-yl phosphate?
The IUPAC name of diethyl 1,1,1,3,3,3-hexafluoropropan-2-yl phosphate (CID 12513073) is diethyl 1,1,1,3,3,3-hexafluoropropan-2-yl phosphate.
What is the SMILES notation for diethyl 1,1,1,3,3,3-hexafluoropropan-2-yl phosphate?
The canonical SMILES for diethyl 1,1,1,3,3,3-hexafluoropropan-2-yl phosphate is CCOP(=O)(OCC)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of diethyl 1,1,1,3,3,3-hexafluoropropan-2-yl phosphate?
The InChIKey is YEMNWQQLKIIPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F6O4P/c1-3-15-18(14,16-4-2)17-5(6(8,9)10)7(11,12)13/h5H,3-4H2,1-2H3.
What are the key properties of diethyl 1,1,1,3,3,3-hexafluoropropan-2-yl phosphate?
diethyl 1,1,1,3,3,3-hexafluoropropan-2-yl phosphate has a molecular weight of 304.12 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1,1,1,3,3,3-hexafluoropropan-2-yl phosphate is sourced from PubChem (CID 12513073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).