dibutyl (2,2,2-trifluoro-1-phenylethyl) phosphate

C16H24F3O4P — CID 14026658

IUPACdibutyl (2,2,2-trifluoro-1-phenylethyl) phosphate
SMILESCCCCOP(=O)(OCCCC)OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H24F3O4P/c1-3-5-12-21-24(20,22-13-6-4-2)23-15(16(17,18)19)14-10-8-7-9-11-14/h7-11,15H,3-6,12-13H2,1-2H3
InChIKeyBREZEIOVGIZIOU-UHFFFAOYSA-N
MW368.33 g/mol
LogP6.05
Rot. Bonds11

About dibutyl (2,2,2-trifluoro-1-phenylethyl) phosphate

dibutyl (2,2,2-trifluoro-1-phenylethyl) phosphate (PubChem CID 14026658) has the molecular formula C16H24F3O4P and a molecular weight of 368.33 g/mol. Its IUPAC name is dibutyl (2,2,2-trifluoro-1-phenylethyl) phosphate.

Molecular Properties

Compound Namedibutyl (2,2,2-trifluoro-1-phenylethyl) phosphate
PubChem CID14026658
Molecular FormulaC16H24F3O4P
Molecular Weight368.33 g/mol
Exact Mass368.14
IUPAC Namedibutyl (2,2,2-trifluoro-1-phenylethyl) phosphate
SMILESCCCCOP(=O)(OCCCC)OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H24F3O4P/c1-3-5-12-21-24(20,22-13-6-4-2)23-15(16(17,18)19)14-10-8-7-9-11-14/h7-11,15H,3-6,12-13H2,1-2H3
InChIKeyBREZEIOVGIZIOU-UHFFFAOYSA-N
XLogP6.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.33
LogP ≤ 56.05
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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Frequently Asked Questions

What is the IUPAC name of dibutyl (2,2,2-trifluoro-1-phenylethyl) phosphate?
The IUPAC name of dibutyl (2,2,2-trifluoro-1-phenylethyl) phosphate (CID 14026658) is dibutyl (2,2,2-trifluoro-1-phenylethyl) phosphate.
What is the SMILES notation for dibutyl (2,2,2-trifluoro-1-phenylethyl) phosphate?
The canonical SMILES for dibutyl (2,2,2-trifluoro-1-phenylethyl) phosphate is CCCCOP(=O)(OCCCC)OC(c1ccccc1)C(F)(F)F.
What is the InChIKey of dibutyl (2,2,2-trifluoro-1-phenylethyl) phosphate?
The InChIKey is BREZEIOVGIZIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3O4P/c1-3-5-12-21-24(20,22-13-6-4-2)23-15(16(17,18)19)14-10-8-7-9-11-14/h7-11,15H,3-6,12-13H2,1-2H3.
What are the key properties of dibutyl (2,2,2-trifluoro-1-phenylethyl) phosphate?
dibutyl (2,2,2-trifluoro-1-phenylethyl) phosphate has a molecular weight of 368.33 g/mol, XLogP of 6.05, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl (2,2,2-trifluoro-1-phenylethyl) phosphate is sourced from PubChem (CID 14026658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).