6,6,6-trifluoro-3-methylhexane-2,4-diol

C7H13F3O2 — CID 66896060

IUPAC6,6,6-trifluoro-3-methylhexane-2,4-diol
SMILESCC(O)C(C)C(O)CC(F)(F)F
InChIInChI=1S/C7H13F3O2/c1-4(5(2)11)6(12)3-7(8,9)10/h4-6,11-12H,3H2,1-2H3
InChIKeyLWYNDILBWPOGCV-UHFFFAOYSA-N
MW186.17 g/mol
LogP1.32
Rot. Bonds3

About 6,6,6-trifluoro-3-methylhexane-2,4-diol

6,6,6-trifluoro-3-methylhexane-2,4-diol (PubChem CID 66896060) has the molecular formula C7H13F3O2 and a molecular weight of 186.17 g/mol. Its IUPAC name is 6,6,6-trifluoro-3-methylhexane-2,4-diol.

Molecular Properties

Compound Name6,6,6-trifluoro-3-methylhexane-2,4-diol
PubChem CID66896060
Molecular FormulaC7H13F3O2
Molecular Weight186.17 g/mol
Exact Mass186.09
IUPAC Name6,6,6-trifluoro-3-methylhexane-2,4-diol
SMILESCC(O)C(C)C(O)CC(F)(F)F
InChIInChI=1S/C7H13F3O2/c1-4(5(2)11)6(12)3-7(8,9)10/h4-6,11-12H,3H2,1-2H3
InChIKeyLWYNDILBWPOGCV-UHFFFAOYSA-N
XLogP1.32
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-3-methylhexane-2,4-diol?
The IUPAC name of 6,6,6-trifluoro-3-methylhexane-2,4-diol (CID 66896060) is 6,6,6-trifluoro-3-methylhexane-2,4-diol.
What is the SMILES notation for 6,6,6-trifluoro-3-methylhexane-2,4-diol?
The canonical SMILES for 6,6,6-trifluoro-3-methylhexane-2,4-diol is CC(O)C(C)C(O)CC(F)(F)F.
What is the InChIKey of 6,6,6-trifluoro-3-methylhexane-2,4-diol?
The InChIKey is LWYNDILBWPOGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3O2/c1-4(5(2)11)6(12)3-7(8,9)10/h4-6,11-12H,3H2,1-2H3.
What are the key properties of 6,6,6-trifluoro-3-methylhexane-2,4-diol?
6,6,6-trifluoro-3-methylhexane-2,4-diol has a molecular weight of 186.17 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-3-methylhexane-2,4-diol is sourced from PubChem (CID 66896060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).