4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononane-1,2-diol

C9H7F13O2 — CID 550014

IUPAC4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononane-1,2-diol
SMILESOCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H7F13O2/c10-4(11,1-3(24)2-23)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h3,23-24H,1-2H2
InChIKeyDAHZCNRVTNHGGR-UHFFFAOYSA-N
MW394.13 g/mol
LogP3.47
Rot. Bonds7

About 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononane-1,2-diol

4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononane-1,2-diol (PubChem CID 550014) has the molecular formula C9H7F13O2 and a molecular weight of 394.13 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononane-1,2-diol.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononane-1,2-diol
PubChem CID550014
Molecular FormulaC9H7F13O2
Molecular Weight394.13 g/mol
Exact Mass394.02
IUPAC Name4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononane-1,2-diol
SMILESOCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H7F13O2/c10-4(11,1-3(24)2-23)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h3,23-24H,1-2H2
InChIKeyDAHZCNRVTNHGGR-UHFFFAOYSA-N
XLogP3.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.13
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononane-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 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononane-1,2-diol?
The IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononane-1,2-diol (CID 550014) is 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononane-1,2-diol.
What is the SMILES notation for 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononane-1,2-diol?
The canonical SMILES for 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononane-1,2-diol is OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononane-1,2-diol?
The InChIKey is DAHZCNRVTNHGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F13O2/c10-4(11,1-3(24)2-23)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h3,23-24H,1-2H2.
What are the key properties of 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononane-1,2-diol?
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononane-1,2-diol has a molecular weight of 394.13 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononane-1,2-diol is sourced from PubChem (CID 550014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).