dibutyl 2,2,2-trifluoroethyl phosphate

C10H20F3O4P — CID 6424864

IUPACdibutyl 2,2,2-trifluoroethyl phosphate
SMILESCCCCOP(=O)(OCCCC)OCC(F)(F)F
InChIInChI=1S/C10H20F3O4P/c1-3-5-7-15-18(14,16-8-6-4-2)17-9-10(11,12)13/h3-9H2,1-2H3
InChIKeyWJXUXCSXDUAXKT-UHFFFAOYSA-N
MW292.23 g/mol
LogP4.31
Rot. Bonds10

About dibutyl 2,2,2-trifluoroethyl phosphate

dibutyl 2,2,2-trifluoroethyl phosphate (PubChem CID 6424864) has the molecular formula C10H20F3O4P and a molecular weight of 292.23 g/mol. Its IUPAC name is dibutyl 2,2,2-trifluoroethyl phosphate.

Molecular Properties

Compound Namedibutyl 2,2,2-trifluoroethyl phosphate
PubChem CID6424864
Molecular FormulaC10H20F3O4P
Molecular Weight292.23 g/mol
Exact Mass292.11
IUPAC Namedibutyl 2,2,2-trifluoroethyl phosphate
SMILESCCCCOP(=O)(OCCCC)OCC(F)(F)F
InChIInChI=1S/C10H20F3O4P/c1-3-5-7-15-18(14,16-8-6-4-2)17-9-10(11,12)13/h3-9H2,1-2H3
InChIKeyWJXUXCSXDUAXKT-UHFFFAOYSA-N
XLogP4.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.23
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl prop-2-enyl 2,2,2-trifluoroethyl phosphate
CID 166490002
octyl 2,2,3,3-tetrafluoropropyl 2,2,2-trifluoroethyl phosphate
CID 87338296
tributyl phosphate;trihydrochloride
CID 173157313
europium;tributyl phosphate
CID 90187569
terbium;tributyl phosphate
CID 90187591
butyl dihexyl phosphate
CID 22497695
benzene;tributyl phosphate
CID 69440959
dibutyl decyl phosphate
CID 19784867
bis(fluoromethyl) 2,2,2-trifluoroethyl phosphate
CID 170100771
(3-dipentoxyphosphoryloxy-2,2-dimethylpropyl) dipentyl phosphate
CID 87867305
bis(2,2,3,3,3-pentafluoropropyl) propyl phosphate
CID 86232148
tris(2,2,2-tributoxyethyl) phosphate
CID 168864566

Frequently Asked Questions

What is the IUPAC name of dibutyl 2,2,2-trifluoroethyl phosphate?
The IUPAC name of dibutyl 2,2,2-trifluoroethyl phosphate (CID 6424864) is dibutyl 2,2,2-trifluoroethyl phosphate.
What is the SMILES notation for dibutyl 2,2,2-trifluoroethyl phosphate?
The canonical SMILES for dibutyl 2,2,2-trifluoroethyl phosphate is CCCCOP(=O)(OCCCC)OCC(F)(F)F.
What is the InChIKey of dibutyl 2,2,2-trifluoroethyl phosphate?
The InChIKey is WJXUXCSXDUAXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F3O4P/c1-3-5-7-15-18(14,16-8-6-4-2)17-9-10(11,12)13/h3-9H2,1-2H3.
What are the key properties of dibutyl 2,2,2-trifluoroethyl phosphate?
dibutyl 2,2,2-trifluoroethyl phosphate has a molecular weight of 292.23 g/mol, XLogP of 4.31, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2,2,2-trifluoroethyl phosphate is sourced from PubChem (CID 6424864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).