dibutyl 2,2,3,3-tetrafluoropropyl phosphate

C11H21F4O4P — CID 6425373

IUPACdibutyl 2,2,3,3-tetrafluoropropyl phosphate
SMILESCCCCOP(=O)(OCCCC)OCC(F)(F)C(F)F
InChIInChI=1S/C11H21F4O4P/c1-3-5-7-17-20(16,18-8-6-4-2)19-9-11(14,15)10(12)13/h10H,3-9H2,1-2H3
InChIKeyNBRPXTUBXDIFIT-UHFFFAOYSA-N
MW324.25 g/mol
LogP4.64
Rot. Bonds12

About dibutyl 2,2,3,3-tetrafluoropropyl phosphate

dibutyl 2,2,3,3-tetrafluoropropyl phosphate (PubChem CID 6425373) has the molecular formula C11H21F4O4P and a molecular weight of 324.25 g/mol. Its IUPAC name is dibutyl 2,2,3,3-tetrafluoropropyl phosphate.

Molecular Properties

Compound Namedibutyl 2,2,3,3-tetrafluoropropyl phosphate
PubChem CID6425373
Molecular FormulaC11H21F4O4P
Molecular Weight324.25 g/mol
Exact Mass324.11
IUPAC Namedibutyl 2,2,3,3-tetrafluoropropyl phosphate
SMILESCCCCOP(=O)(OCCCC)OCC(F)(F)C(F)F
InChIInChI=1S/C11H21F4O4P/c1-3-5-7-17-20(16,18-8-6-4-2)19-9-11(14,15)10(12)13/h10H,3-9H2,1-2H3
InChIKeyNBRPXTUBXDIFIT-UHFFFAOYSA-N
XLogP4.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 54.64
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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Frequently Asked Questions

What is the IUPAC name of dibutyl 2,2,3,3-tetrafluoropropyl phosphate?
The IUPAC name of dibutyl 2,2,3,3-tetrafluoropropyl phosphate (CID 6425373) is dibutyl 2,2,3,3-tetrafluoropropyl phosphate.
What is the SMILES notation for dibutyl 2,2,3,3-tetrafluoropropyl phosphate?
The canonical SMILES for dibutyl 2,2,3,3-tetrafluoropropyl phosphate is CCCCOP(=O)(OCCCC)OCC(F)(F)C(F)F.
What is the InChIKey of dibutyl 2,2,3,3-tetrafluoropropyl phosphate?
The InChIKey is NBRPXTUBXDIFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F4O4P/c1-3-5-7-17-20(16,18-8-6-4-2)19-9-11(14,15)10(12)13/h10H,3-9H2,1-2H3.
What are the key properties of dibutyl 2,2,3,3-tetrafluoropropyl phosphate?
dibutyl 2,2,3,3-tetrafluoropropyl phosphate has a molecular weight of 324.25 g/mol, XLogP of 4.64, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2,2,3,3-tetrafluoropropyl phosphate is sourced from PubChem (CID 6425373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).