2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethanol

C10H9F13O2 — CID 14433681

IUPAC2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethanol
SMILESOCCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H9F13O2/c11-5(12,1-3-25-4-2-24)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h24H,1-4H2
InChIKeyYAQLJWSYXRXTDO-UHFFFAOYSA-N
MW408.15 g/mol
LogP4.12
Rot. Bonds9

About 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethanol

2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethanol (PubChem CID 14433681) has the molecular formula C10H9F13O2 and a molecular weight of 408.15 g/mol. Its IUPAC name is 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethanol.

Molecular Properties

Compound Name2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethanol
PubChem CID14433681
Molecular FormulaC10H9F13O2
Molecular Weight408.15 g/mol
Exact Mass408.04
IUPAC Name2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethanol
SMILESOCCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H9F13O2/c11-5(12,1-3-25-4-2-24)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h24H,1-4H2
InChIKeyYAQLJWSYXRXTDO-UHFFFAOYSA-N
XLogP4.12
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.15
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

HOPAs n=3 m=10
CID 139595002
HOPAs n=3 m=11
CID 139594905
HOPAs n=3 m=13
CID 13751349
HOPAs n=4 m=10
CID 14439588
3-[(Perfluoroheptyl)methyloxy]-1,2-propanediol
CID 14716147
3-[(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)oxy]propane-1,2-diol
CID 14716148
2-[(2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl)oxy]ethan-1-ol
CID 23262451
2-[(2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl)oxy]ethan-1-ol
CID 53753225
2-[(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)oxy]ethanol
CID 59378527
15,15,16,16,17,17,18,18,19,19,20,20,20-Tridecafluoro-3,6,9,12-tetraoxaicosane-1-ol
CID 101245853
2-{2-(2-(2-[2-(2-(2-(Perfluorohexyl)ethoxy)ethoxy]ethoxy)ethoxy)ethoxy)ethoxy}ethanol
CID 101245855
36,36,37,37,38,38,39,39,40,40,41,41,41-Tridecafluoro-3,6,9,12,15,18,21,24,27,30,33-undecaoxahentetracontan-1-ol
CID 102274627

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethanol?
The IUPAC name of 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethanol (CID 14433681) is 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethanol.
What is the SMILES notation for 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethanol?
The canonical SMILES for 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethanol is OCCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethanol?
The InChIKey is YAQLJWSYXRXTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F13O2/c11-5(12,1-3-25-4-2-24)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h24H,1-4H2.
What are the key properties of 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethanol?
2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethanol has a molecular weight of 408.15 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethanol is sourced from PubChem (CID 14433681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).