[3,3-difluoro-1-(4-fluorophenyl)propyl] dihydrogen phosphate

C9H10F3O4P — CID 163265576

IUPAC[3,3-difluoro-1-(4-fluorophenyl)propyl] dihydrogen phosphate
SMILESO=P(O)(O)OC(CC(F)F)c1ccc(F)cc1
InChIInChI=1S/C9H10F3O4P/c10-7-3-1-6(2-4-7)8(5-9(11)12)16-17(13,14)15/h1-4,8-9H,5H2,(H2,13,14,15)
InChIKeyADLCKAWNBIWLCL-UHFFFAOYSA-N
MW270.14 g/mol
LogP2.63
Rot. Bonds5

About [3,3-difluoro-1-(4-fluorophenyl)propyl] dihydrogen phosphate

[3,3-difluoro-1-(4-fluorophenyl)propyl] dihydrogen phosphate (PubChem CID 163265576) has the molecular formula C9H10F3O4P and a molecular weight of 270.14 g/mol. Its IUPAC name is [3,3-difluoro-1-(4-fluorophenyl)propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[3,3-difluoro-1-(4-fluorophenyl)propyl] dihydrogen phosphate
PubChem CID163265576
Molecular FormulaC9H10F3O4P
Molecular Weight270.14 g/mol
Exact Mass270.03
IUPAC Name[3,3-difluoro-1-(4-fluorophenyl)propyl] dihydrogen phosphate
SMILESO=P(O)(O)OC(CC(F)F)c1ccc(F)cc1
InChIInChI=1S/C9H10F3O4P/c10-7-3-1-6(2-4-7)8(5-9(11)12)16-17(13,14)15/h1-4,8-9H,5H2,(H2,13,14,15)
InChIKeyADLCKAWNBIWLCL-UHFFFAOYSA-N
XLogP2.63
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.14
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,3-difluoro-1-(4-fluorophenyl)propyl] dihydrogen phosphate?
The IUPAC name of [3,3-difluoro-1-(4-fluorophenyl)propyl] dihydrogen phosphate (CID 163265576) is [3,3-difluoro-1-(4-fluorophenyl)propyl] dihydrogen phosphate.
What is the SMILES notation for [3,3-difluoro-1-(4-fluorophenyl)propyl] dihydrogen phosphate?
The canonical SMILES for [3,3-difluoro-1-(4-fluorophenyl)propyl] dihydrogen phosphate is O=P(O)(O)OC(CC(F)F)c1ccc(F)cc1.
What is the InChIKey of [3,3-difluoro-1-(4-fluorophenyl)propyl] dihydrogen phosphate?
The InChIKey is ADLCKAWNBIWLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3O4P/c10-7-3-1-6(2-4-7)8(5-9(11)12)16-17(13,14)15/h1-4,8-9H,5H2,(H2,13,14,15).
What are the key properties of [3,3-difluoro-1-(4-fluorophenyl)propyl] dihydrogen phosphate?
[3,3-difluoro-1-(4-fluorophenyl)propyl] dihydrogen phosphate has a molecular weight of 270.14 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-difluoro-1-(4-fluorophenyl)propyl] dihydrogen phosphate is sourced from PubChem (CID 163265576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).