1,1,1,9,9,9-hexafluoro-2,5,6-trimethylnonane-2,8-diol

C12H20F6O2 — CID 23571796

IUPAC1,1,1,9,9,9-hexafluoro-2,5,6-trimethylnonane-2,8-diol
SMILESCC(CCC(C)(O)C(F)(F)F)C(C)CC(O)C(F)(F)F
InChIInChI=1S/C12H20F6O2/c1-7(4-5-10(3,20)12(16,17)18)8(2)6-9(19)11(13,14)15/h7-9,19-20H,4-6H2,1-3H3
InChIKeyACDPPUREICDDKF-UHFFFAOYSA-N
MW310.28 g/mol
LogP3.67
Rot. Bonds6

About 1,1,1,9,9,9-hexafluoro-2,5,6-trimethylnonane-2,8-diol

1,1,1,9,9,9-hexafluoro-2,5,6-trimethylnonane-2,8-diol (PubChem CID 23571796) has the molecular formula C12H20F6O2 and a molecular weight of 310.28 g/mol. Its IUPAC name is 1,1,1,9,9,9-hexafluoro-2,5,6-trimethylnonane-2,8-diol.

Molecular Properties

Compound Name1,1,1,9,9,9-hexafluoro-2,5,6-trimethylnonane-2,8-diol
PubChem CID23571796
Molecular FormulaC12H20F6O2
Molecular Weight310.28 g/mol
Exact Mass310.14
IUPAC Name1,1,1,9,9,9-hexafluoro-2,5,6-trimethylnonane-2,8-diol
SMILESCC(CCC(C)(O)C(F)(F)F)C(C)CC(O)C(F)(F)F
InChIInChI=1S/C12H20F6O2/c1-7(4-5-10(3,20)12(16,17)18)8(2)6-9(19)11(13,14)15/h7-9,19-20H,4-6H2,1-3H3
InChIKeyACDPPUREICDDKF-UHFFFAOYSA-N
XLogP3.67
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,9,9,9-hexafluoro-2,5,6-trimethylnonane-2,8-diol?
The IUPAC name of 1,1,1,9,9,9-hexafluoro-2,5,6-trimethylnonane-2,8-diol (CID 23571796) is 1,1,1,9,9,9-hexafluoro-2,5,6-trimethylnonane-2,8-diol.
What is the SMILES notation for 1,1,1,9,9,9-hexafluoro-2,5,6-trimethylnonane-2,8-diol?
The canonical SMILES for 1,1,1,9,9,9-hexafluoro-2,5,6-trimethylnonane-2,8-diol is CC(CCC(C)(O)C(F)(F)F)C(C)CC(O)C(F)(F)F.
What is the InChIKey of 1,1,1,9,9,9-hexafluoro-2,5,6-trimethylnonane-2,8-diol?
The InChIKey is ACDPPUREICDDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F6O2/c1-7(4-5-10(3,20)12(16,17)18)8(2)6-9(19)11(13,14)15/h7-9,19-20H,4-6H2,1-3H3.
What are the key properties of 1,1,1,9,9,9-hexafluoro-2,5,6-trimethylnonane-2,8-diol?
1,1,1,9,9,9-hexafluoro-2,5,6-trimethylnonane-2,8-diol has a molecular weight of 310.28 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,9,9,9-hexafluoro-2,5,6-trimethylnonane-2,8-diol is sourced from PubChem (CID 23571796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).