1,1,1,7,7,7-hexafluoro-2,6-dimethylheptane-2,4,6-triol;1,1,1-trifluoro-2-methylhexane-2,5-diol;1,1,1-trifluoro-2-methylpentane-2,4-diol

C22H38F12O7 — CID 159202939

IUPAC1,1,1,7,7,7-hexafluoro-2,6-dimethylheptane-2,4,6-triol;1,1,1-trifluoro-2-methylhexane-2,5-diol;1,1,1-trifluoro-2-methylpentane-2,4-diol
SMILESCC(O)(CC(O)CC(C)(O)C(F)(F)F)C(F)(F)F.CC(O)CC(C)(O)C(F)(F)F.CC(O)CCC(C)(O)C(F)(F)F
InChIInChI=1S/C9H14F6O3.C7H13F3O2.C6H11F3O2/c1-6(17,8(10,11)12)3-5(16)4-7(2,18)9(13,14)15;1-5(11)3-4-6(2,12)7(8,9)10;1-4(10)3-5(2,11)6(7,8)9/h5,16-18H,3-4H2,1-2H3;5,11-12H,3-4H2,1-2H3;4,10-11H,3H2,1-2H3
InChIKeyKPNCPTQCECIYML-UHFFFAOYSA-N
MW642.52 g/mol
LogP4.29
Rot. Bonds9

About 1,1,1,7,7,7-hexafluoro-2,6-dimethylheptane-2,4,6-triol;1,1,1-trifluoro-2-methylhexane-2,5-diol;1,1,1-trifluoro-2-methylpentane-2,4-diol

1,1,1,7,7,7-hexafluoro-2,6-dimethylheptane-2,4,6-triol;1,1,1-trifluoro-2-methylhexane-2,5-diol;1,1,1-trifluoro-2-methylpentane-2,4-diol (PubChem CID 159202939) has the molecular formula C22H38F12O7 and a molecular weight of 642.52 g/mol. Its IUPAC name is 1,1,1,7,7,7-hexafluoro-2,6-dimethylheptane-2,4,6-triol;1,1,1-trifluoro-2-methylhexane-2,5-diol;1,1,1-trifluoro-2-methylpentane-2,4-diol.

Molecular Properties

Compound Name1,1,1,7,7,7-hexafluoro-2,6-dimethylheptane-2,4,6-triol;1,1,1-trifluoro-2-methylhexane-2,5-diol;1,1,1-trifluoro-2-methylpentane-2,4-diol
PubChem CID159202939
Molecular FormulaC22H38F12O7
Molecular Weight642.52 g/mol
Exact Mass642.24
IUPAC Name1,1,1,7,7,7-hexafluoro-2,6-dimethylheptane-2,4,6-triol;1,1,1-trifluoro-2-methylhexane-2,5-diol;1,1,1-trifluoro-2-methylpentane-2,4-diol
SMILESCC(O)(CC(O)CC(C)(O)C(F)(F)F)C(F)(F)F.CC(O)CC(C)(O)C(F)(F)F.CC(O)CCC(C)(O)C(F)(F)F
InChIInChI=1S/C9H14F6O3.C7H13F3O2.C6H11F3O2/c1-6(17,8(10,11)12)3-5(16)4-7(2,18)9(13,14)15;1-5(11)3-4-6(2,12)7(8,9)10;1-4(10)3-5(2,11)6(7,8)9/h5,16-18H,3-4H2,1-2H3;5,11-12H,3-4H2,1-2H3;4,10-11H,3H2,1-2H3
InChIKeyKPNCPTQCECIYML-UHFFFAOYSA-N
XLogP4.29
TPSA141.61 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.52
LogP ≤ 54.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 1,1,1,7,7,7-hexafluoro-2,6-dimethylheptane-2,4,6-triol;1,1,1-trifluoro-2-methylhexane-2,5-diol;1,1,1-trifluoro-2-methylpentane-2,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,7,7,7-hexafluoro-2,6-dimethylheptane-2,4,6-triol;1,1,1-trifluoro-2-methylhexane-2,5-diol;1,1,1-trifluoro-2-methylpentane-2,4-diol?
The IUPAC name of 1,1,1,7,7,7-hexafluoro-2,6-dimethylheptane-2,4,6-triol;1,1,1-trifluoro-2-methylhexane-2,5-diol;1,1,1-trifluoro-2-methylpentane-2,4-diol (CID 159202939) is 1,1,1,7,7,7-hexafluoro-2,6-dimethylheptane-2,4,6-triol;1,1,1-trifluoro-2-methylhexane-2,5-diol;1,1,1-trifluoro-2-methylpentane-2,4-diol.
What is the SMILES notation for 1,1,1,7,7,7-hexafluoro-2,6-dimethylheptane-2,4,6-triol;1,1,1-trifluoro-2-methylhexane-2,5-diol;1,1,1-trifluoro-2-methylpentane-2,4-diol?
The canonical SMILES for 1,1,1,7,7,7-hexafluoro-2,6-dimethylheptane-2,4,6-triol;1,1,1-trifluoro-2-methylhexane-2,5-diol;1,1,1-trifluoro-2-methylpentane-2,4-diol is CC(O)(CC(O)CC(C)(O)C(F)(F)F)C(F)(F)F.CC(O)CC(C)(O)C(F)(F)F.CC(O)CCC(C)(O)C(F)(F)F.
What is the InChIKey of 1,1,1,7,7,7-hexafluoro-2,6-dimethylheptane-2,4,6-triol;1,1,1-trifluoro-2-methylhexane-2,5-diol;1,1,1-trifluoro-2-methylpentane-2,4-diol?
The InChIKey is KPNCPTQCECIYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F6O3.C7H13F3O2.C6H11F3O2/c1-6(17,8(10,11)12)3-5(16)4-7(2,18)9(13,14)15;1-5(11)3-4-6(2,12)7(8,9)10;1-4(10)3-5(2,11)6(7,8)9/h5,16-18H,3-4H2,1-2H3;5,11-12H,3-4H2,1-2H3;4,10-11H,3H2,1-2H3.
What are the key properties of 1,1,1,7,7,7-hexafluoro-2,6-dimethylheptane-2,4,6-triol;1,1,1-trifluoro-2-methylhexane-2,5-diol;1,1,1-trifluoro-2-methylpentane-2,4-diol?
1,1,1,7,7,7-hexafluoro-2,6-dimethylheptane-2,4,6-triol;1,1,1-trifluoro-2-methylhexane-2,5-diol;1,1,1-trifluoro-2-methylpentane-2,4-diol has a molecular weight of 642.52 g/mol, XLogP of 4.29, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,7,7,7-hexafluoro-2,6-dimethylheptane-2,4,6-triol;1,1,1-trifluoro-2-methylhexane-2,5-diol;1,1,1-trifluoro-2-methylpentane-2,4-diol is sourced from PubChem (CID 159202939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).