1,1,1,3,3-pentafluoro-2,4-dimethylhexane-2,4-diol

C8H13F5O2 — CID 58589806

IUPAC1,1,1,3,3-pentafluoro-2,4-dimethylhexane-2,4-diol
SMILESCCC(C)(O)C(F)(F)C(C)(O)C(F)(F)F
InChIInChI=1S/C8H13F5O2/c1-4-5(2,14)7(9,10)6(3,15)8(11,12)13/h14-15H,4H2,1-3H3
InChIKeyZSNYTTSKPJGYSE-UHFFFAOYSA-N
MW236.18 g/mol
LogP2.10
Rot. Bonds3

About 1,1,1,3,3-pentafluoro-2,4-dimethylhexane-2,4-diol

1,1,1,3,3-pentafluoro-2,4-dimethylhexane-2,4-diol (PubChem CID 58589806) has the molecular formula C8H13F5O2 and a molecular weight of 236.18 g/mol. Its IUPAC name is 1,1,1,3,3-pentafluoro-2,4-dimethylhexane-2,4-diol.

Molecular Properties

Compound Name1,1,1,3,3-pentafluoro-2,4-dimethylhexane-2,4-diol
PubChem CID58589806
Molecular FormulaC8H13F5O2
Molecular Weight236.18 g/mol
Exact Mass236.08
IUPAC Name1,1,1,3,3-pentafluoro-2,4-dimethylhexane-2,4-diol
SMILESCCC(C)(O)C(F)(F)C(C)(O)C(F)(F)F
InChIInChI=1S/C8H13F5O2/c1-4-5(2,14)7(9,10)6(3,15)8(11,12)13/h14-15H,4H2,1-3H3
InChIKeyZSNYTTSKPJGYSE-UHFFFAOYSA-N
XLogP2.10
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3-pentafluoro-2,4-dimethylhexane-2,4-diol?
The IUPAC name of 1,1,1,3,3-pentafluoro-2,4-dimethylhexane-2,4-diol (CID 58589806) is 1,1,1,3,3-pentafluoro-2,4-dimethylhexane-2,4-diol.
What is the SMILES notation for 1,1,1,3,3-pentafluoro-2,4-dimethylhexane-2,4-diol?
The canonical SMILES for 1,1,1,3,3-pentafluoro-2,4-dimethylhexane-2,4-diol is CCC(C)(O)C(F)(F)C(C)(O)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3-pentafluoro-2,4-dimethylhexane-2,4-diol?
The InChIKey is ZSNYTTSKPJGYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F5O2/c1-4-5(2,14)7(9,10)6(3,15)8(11,12)13/h14-15H,4H2,1-3H3.
What are the key properties of 1,1,1,3,3-pentafluoro-2,4-dimethylhexane-2,4-diol?
1,1,1,3,3-pentafluoro-2,4-dimethylhexane-2,4-diol has a molecular weight of 236.18 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3-pentafluoro-2,4-dimethylhexane-2,4-diol is sourced from PubChem (CID 58589806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).