6,6,6-trifluoro-2,5-dimethylhexane-1,5-diol

C8H15F3O2 — CID 145057950

IUPAC6,6,6-trifluoro-2,5-dimethylhexane-1,5-diol
SMILESCC(CO)CCC(C)(O)C(F)(F)F
InChIInChI=1S/C8H15F3O2/c1-6(5-12)3-4-7(2,13)8(9,10)11/h6,12-13H,3-5H2,1-2H3
InChIKeyCREZTYONOZYQTE-UHFFFAOYSA-N
MW200.20 g/mol
LogP1.71
Rot. Bonds4

About 6,6,6-trifluoro-2,5-dimethylhexane-1,5-diol

6,6,6-trifluoro-2,5-dimethylhexane-1,5-diol (PubChem CID 145057950) has the molecular formula C8H15F3O2 and a molecular weight of 200.20 g/mol. Its IUPAC name is 6,6,6-trifluoro-2,5-dimethylhexane-1,5-diol.

Molecular Properties

Compound Name6,6,6-trifluoro-2,5-dimethylhexane-1,5-diol
PubChem CID145057950
Molecular FormulaC8H15F3O2
Molecular Weight200.20 g/mol
Exact Mass200.10
IUPAC Name6,6,6-trifluoro-2,5-dimethylhexane-1,5-diol
SMILESCC(CO)CCC(C)(O)C(F)(F)F
InChIInChI=1S/C8H15F3O2/c1-6(5-12)3-4-7(2,13)8(9,10)11/h6,12-13H,3-5H2,1-2H3
InChIKeyCREZTYONOZYQTE-UHFFFAOYSA-N
XLogP1.71
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 51.71
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-2,5-dimethylhexane-1,5-diol?
The IUPAC name of 6,6,6-trifluoro-2,5-dimethylhexane-1,5-diol (CID 145057950) is 6,6,6-trifluoro-2,5-dimethylhexane-1,5-diol.
What is the SMILES notation for 6,6,6-trifluoro-2,5-dimethylhexane-1,5-diol?
The canonical SMILES for 6,6,6-trifluoro-2,5-dimethylhexane-1,5-diol is CC(CO)CCC(C)(O)C(F)(F)F.
What is the InChIKey of 6,6,6-trifluoro-2,5-dimethylhexane-1,5-diol?
The InChIKey is CREZTYONOZYQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3O2/c1-6(5-12)3-4-7(2,13)8(9,10)11/h6,12-13H,3-5H2,1-2H3.
What are the key properties of 6,6,6-trifluoro-2,5-dimethylhexane-1,5-diol?
6,6,6-trifluoro-2,5-dimethylhexane-1,5-diol has a molecular weight of 200.20 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-2,5-dimethylhexane-1,5-diol is sourced from PubChem (CID 145057950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).