1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1,8-diol

C8H2F16O2 — CID 18457467

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1,8-diol
SMILESOC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(O)(F)F
InChIInChI=1S/C8H2F16O2/c9-1(10,3(13,14)5(17,18)7(21,22)25)2(11,12)4(15,16)6(19,20)8(23,24)26/h25-26H
InChIKeyBRSKPLHNMCETOX-UHFFFAOYSA-N
MW434.07 g/mol
LogP3.97
Rot. Bonds7

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1,8-diol

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1,8-diol (PubChem CID 18457467) has the molecular formula C8H2F16O2 and a molecular weight of 434.07 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1,8-diol.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1,8-diol
PubChem CID18457467
Molecular FormulaC8H2F16O2
Molecular Weight434.07 g/mol
Exact Mass433.98
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1,8-diol
SMILESOC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(O)(F)F
InChIInChI=1S/C8H2F16O2/c9-1(10,3(13,14)5(17,18)7(21,22)25)2(11,12)4(15,16)6(19,20)8(23,24)26/h25-26H
InChIKeyBRSKPLHNMCETOX-UHFFFAOYSA-N
XLogP3.97
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.07
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1,8-diol?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1,8-diol (CID 18457467) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1,8-diol.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1,8-diol?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1,8-diol is OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(O)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1,8-diol?
The InChIKey is BRSKPLHNMCETOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F16O2/c9-1(10,3(13,14)5(17,18)7(21,22)25)2(11,12)4(15,16)6(19,20)8(23,24)26/h25-26H.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1,8-diol?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1,8-diol has a molecular weight of 434.07 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1,8-diol is sourced from PubChem (CID 18457467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).