1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol

C8H15F3O2 — CID 58219438

IUPAC1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
SMILESCC(C)(C)C(O)CC(O)C(F)(F)F
InChIInChI=1S/C8H15F3O2/c1-7(2,3)5(12)4-6(13)8(9,10)11/h5-6,12-13H,4H2,1-3H3
InChIKeyGZXPDUYYHGABLZ-UHFFFAOYSA-N
MW200.20 g/mol
LogP1.71
Rot. Bonds2

About 1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol

1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol (PubChem CID 58219438) has the molecular formula C8H15F3O2 and a molecular weight of 200.20 g/mol. Its IUPAC name is 1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol.

Molecular Properties

Compound Name1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
PubChem CID58219438
Molecular FormulaC8H15F3O2
Molecular Weight200.20 g/mol
Exact Mass200.10
IUPAC Name1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
SMILESCC(C)(C)C(O)CC(O)C(F)(F)F
InChIInChI=1S/C8H15F3O2/c1-7(2,3)5(12)4-6(13)8(9,10)11/h5-6,12-13H,4H2,1-3H3
InChIKeyGZXPDUYYHGABLZ-UHFFFAOYSA-N
XLogP1.71
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
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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Related Compounds

1,1,1-Trifluoro-5,5-dimethyl-2-(trifluoromethyl)hexane-2,4-diol
CID 36949
4-Trimethylpentan-1,3-Diol
CID 22323929
1,1,1-Trifluoro-5,5-dimethylhexan-2-ol
CID 62962057
3-(1-Hydroxy-2,2,2-trifluoroethyl)-3-n-propyloxetane
CID 15021949
3,3-Di-(hydroxymethyl)-1,1,1-trifluorohexan-2-ol
CID 15021953
1,1,1-Trifluoro-2-(trifluoromethyl)hexane-2,4-diol
CID 18454849
2,2-Dimethyl-6,6,7,7,8,8,8-heptafluoro-3,5-octanediol
CID 21293389
3-(Trifluoromethyl)heptane-3,5-diol
CID 22887510
3,3-Difluoro-4,4-dimethylpentan-2-ol
CID 58044360
(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-ol
CID 58361159
1,1,1-Trifluoro-4,4-dimethylpentan-2-ol
CID 58801319
6,6,6-Trifluoro-3-methylhexane-2,4-diol
CID 66896060

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?
The IUPAC name of 1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol (CID 58219438) is 1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol.
What is the SMILES notation for 1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?
The canonical SMILES for 1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol is CC(C)(C)C(O)CC(O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?
The InChIKey is GZXPDUYYHGABLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3O2/c1-7(2,3)5(12)4-6(13)8(9,10)11/h5-6,12-13H,4H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?
1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol has a molecular weight of 200.20 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol is sourced from PubChem (CID 58219438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).