3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)propane-1,2-diol

C11H9F15O3 — CID 14716147

IUPAC3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)propane-1,2-diol
SMILESOCC(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H9F15O3/c12-5(13,3-29-2-4(28)1-27)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)26/h4,27-28H,1-3H2
InChIKeyNSFNNBQPNCVWFZ-UHFFFAOYSA-N
MW474.16 g/mol
LogP3.73
Rot. Bonds10

About 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)propane-1,2-diol

3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)propane-1,2-diol (PubChem CID 14716147) has the molecular formula C11H9F15O3 and a molecular weight of 474.16 g/mol. Its IUPAC name is 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)propane-1,2-diol.

Molecular Properties

Compound Name3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)propane-1,2-diol
PubChem CID14716147
Molecular FormulaC11H9F15O3
Molecular Weight474.16 g/mol
Exact Mass474.03
IUPAC Name3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)propane-1,2-diol
SMILESOCC(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H9F15O3/c12-5(13,3-29-2-4(28)1-27)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)26/h4,27-28H,1-3H2
InChIKeyNSFNNBQPNCVWFZ-UHFFFAOYSA-N
XLogP3.73
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.16
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)propane-1,2-diol 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 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)propane-1,2-diol?
The IUPAC name of 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)propane-1,2-diol (CID 14716147) is 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)propane-1,2-diol.
What is the SMILES notation for 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)propane-1,2-diol?
The canonical SMILES for 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)propane-1,2-diol is OCC(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)propane-1,2-diol?
The InChIKey is NSFNNBQPNCVWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F15O3/c12-5(13,3-29-2-4(28)1-27)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)26/h4,27-28H,1-3H2.
What are the key properties of 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)propane-1,2-diol?
3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)propane-1,2-diol has a molecular weight of 474.16 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)propane-1,2-diol is sourced from PubChem (CID 14716147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).