1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)heptane-2,6-diol

C9H8F12O2 — CID 12586967

IUPAC1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)heptane-2,6-diol
SMILESOC(CCCC(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H8F12O2/c10-6(11,12)4(22,7(13,14)15)2-1-3-5(23,8(16,17)18)9(19,20)21/h22-23H,1-3H2
InChIKeyDMMSJDGLGXJHOM-UHFFFAOYSA-N
MW376.14 g/mol
LogP3.87
Rot. Bonds4

About 1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)heptane-2,6-diol

1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)heptane-2,6-diol (PubChem CID 12586967) has the molecular formula C9H8F12O2 and a molecular weight of 376.14 g/mol. Its IUPAC name is 1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)heptane-2,6-diol.

Molecular Properties

Compound Name1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)heptane-2,6-diol
PubChem CID12586967
Molecular FormulaC9H8F12O2
Molecular Weight376.14 g/mol
Exact Mass376.03
IUPAC Name1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)heptane-2,6-diol
SMILESOC(CCCC(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H8F12O2/c10-6(11,12)4(22,7(13,14)15)2-1-3-5(23,8(16,17)18)9(19,20)21/h22-23H,1-3H2
InChIKeyDMMSJDGLGXJHOM-UHFFFAOYSA-N
XLogP3.87
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.14
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)heptane-2,6-diol?
The IUPAC name of 1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)heptane-2,6-diol (CID 12586967) is 1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)heptane-2,6-diol.
What is the SMILES notation for 1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)heptane-2,6-diol?
The canonical SMILES for 1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)heptane-2,6-diol is OC(CCCC(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)heptane-2,6-diol?
The InChIKey is DMMSJDGLGXJHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F12O2/c10-6(11,12)4(22,7(13,14)15)2-1-3-5(23,8(16,17)18)9(19,20)21/h22-23H,1-3H2.
What are the key properties of 1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)heptane-2,6-diol?
1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)heptane-2,6-diol has a molecular weight of 376.14 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)heptane-2,6-diol is sourced from PubChem (CID 12586967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).