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

C8H6F12O2 — CID 3820533

IUPAC2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctane-1,8-diol
SMILESOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CO
InChIInChI=1S/C8H6F12O2/c9-3(10,1-21)5(13,14)7(17,18)8(19,20)6(15,16)4(11,12)2-22/h21-22H,1-2H2
InChIKeyXZJPYETUABEQFI-UHFFFAOYSA-N
MW362.11 g/mol
LogP2.78
Rot. Bonds7

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

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctane-1,8-diol (PubChem CID 3820533) has the molecular formula C8H6F12O2 and a molecular weight of 362.11 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctane-1,8-diol.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctane-1,8-diol
PubChem CID3820533
Molecular FormulaC8H6F12O2
Molecular Weight362.11 g/mol
Exact Mass362.02
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctane-1,8-diol
SMILESOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CO
InChIInChI=1S/C8H6F12O2/c9-3(10,1-21)5(13,14)7(17,18)8(19,20)6(15,16)4(11,12)2-22/h21-22H,1-2H2
InChIKeyXZJPYETUABEQFI-UHFFFAOYSA-N
XLogP2.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.11
LogP ≤ 52.78
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 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctane-1,8-diol?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctane-1,8-diol (CID 3820533) is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctane-1,8-diol.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctane-1,8-diol?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctane-1,8-diol is OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CO.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctane-1,8-diol?
The InChIKey is XZJPYETUABEQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F12O2/c9-3(10,1-21)5(13,14)7(17,18)8(19,20)6(15,16)4(11,12)2-22/h21-22H,1-2H2.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctane-1,8-diol?
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctane-1,8-diol has a molecular weight of 362.11 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctane-1,8-diol is sourced from PubChem (CID 3820533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).