1,1,1,5,5,5-hexafluoropentan-3-yl dihydrogen phosphate

C5H7F6O4P — CID 87107506

IUPAC1,1,1,5,5,5-hexafluoropentan-3-yl dihydrogen phosphate
SMILESO=P(O)(O)OC(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C5H7F6O4P/c6-4(7,8)1-3(2-5(9,10)11)15-16(12,13)14/h3H,1-2H2,(H2,12,13,14)
InChIKeySNWZCDNDXRWUEV-UHFFFAOYSA-N
MW276.07 g/mol
LogP2.37
Rot. Bonds4

About 1,1,1,5,5,5-hexafluoropentan-3-yl dihydrogen phosphate

1,1,1,5,5,5-hexafluoropentan-3-yl dihydrogen phosphate (PubChem CID 87107506) has the molecular formula C5H7F6O4P and a molecular weight of 276.07 g/mol. Its IUPAC name is 1,1,1,5,5,5-hexafluoropentan-3-yl dihydrogen phosphate.

Molecular Properties

Compound Name1,1,1,5,5,5-hexafluoropentan-3-yl dihydrogen phosphate
PubChem CID87107506
Molecular FormulaC5H7F6O4P
Molecular Weight276.07 g/mol
Exact Mass276.00
IUPAC Name1,1,1,5,5,5-hexafluoropentan-3-yl dihydrogen phosphate
SMILESO=P(O)(O)OC(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C5H7F6O4P/c6-4(7,8)1-3(2-5(9,10)11)15-16(12,13)14/h3H,1-2H2,(H2,12,13,14)
InChIKeySNWZCDNDXRWUEV-UHFFFAOYSA-N
XLogP2.37
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.07
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,1,5,5,5-hexafluoropentan-3-yl dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1,5,5,5-hexafluoropentan-3-yl dihydrogen phosphate?
The IUPAC name of 1,1,1,5,5,5-hexafluoropentan-3-yl dihydrogen phosphate (CID 87107506) is 1,1,1,5,5,5-hexafluoropentan-3-yl dihydrogen phosphate.
What is the SMILES notation for 1,1,1,5,5,5-hexafluoropentan-3-yl dihydrogen phosphate?
The canonical SMILES for 1,1,1,5,5,5-hexafluoropentan-3-yl dihydrogen phosphate is O=P(O)(O)OC(CC(F)(F)F)CC(F)(F)F.
What is the InChIKey of 1,1,1,5,5,5-hexafluoropentan-3-yl dihydrogen phosphate?
The InChIKey is SNWZCDNDXRWUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F6O4P/c6-4(7,8)1-3(2-5(9,10)11)15-16(12,13)14/h3H,1-2H2,(H2,12,13,14).
What are the key properties of 1,1,1,5,5,5-hexafluoropentan-3-yl dihydrogen phosphate?
1,1,1,5,5,5-hexafluoropentan-3-yl dihydrogen phosphate has a molecular weight of 276.07 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,5,5,5-hexafluoropentan-3-yl dihydrogen phosphate is sourced from PubChem (CID 87107506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).