2,3,6-trifluorohexane-1,1,1-triol

C6H11F3O3 — CID 166745250

IUPAC2,3,6-trifluorohexane-1,1,1-triol
SMILESOC(O)(O)C(F)C(F)CCCF
InChIInChI=1S/C6H11F3O3/c7-3-1-2-4(8)5(9)6(10,11)12/h4-5,10-12H,1-3H2
InChIKeyDQYIHESWUJOVSC-UHFFFAOYSA-N
MW188.14 g/mol
LogP0.04
Rot. Bonds5

About 2,3,6-trifluorohexane-1,1,1-triol

2,3,6-trifluorohexane-1,1,1-triol (PubChem CID 166745250) has the molecular formula C6H11F3O3 and a molecular weight of 188.14 g/mol. Its IUPAC name is 2,3,6-trifluorohexane-1,1,1-triol.

Molecular Properties

Compound Name2,3,6-trifluorohexane-1,1,1-triol
PubChem CID166745250
Molecular FormulaC6H11F3O3
Molecular Weight188.14 g/mol
Exact Mass188.07
IUPAC Name2,3,6-trifluorohexane-1,1,1-triol
SMILESOC(O)(O)C(F)C(F)CCCF
InChIInChI=1S/C6H11F3O3/c7-3-1-2-4(8)5(9)6(10,11)12/h4-5,10-12H,1-3H2
InChIKeyDQYIHESWUJOVSC-UHFFFAOYSA-N
XLogP0.04
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.14
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3,4,5,10-tetrafluorodecane-1,1,1,2-tetrol
CID 166745188
2,3,4,5,6,7,10-heptafluorodecane-1,1-diol
CID 166745165
2,3,6-trifluorohexanoic acid;hydrochloride
CID 88826417
1,2,5-trifluoropentane
CID 87247739
barium(2+);1,1,2,3,4,5,8-heptafluorooctane;hydride
CID 173311743
1,2,3,4,9-pentafluorononan-1-ol
CID 166745168
2,3,4,5,6,9-hexafluorononane-1-sulfonic acid
CID 134206325
1,2,3,4,5,10-hexafluorodecan-1-ol
CID 166745270
2-(3-fluoropropyl)propane-1,3-diol
CID 14985208
1,6-difluoro-3-methylhexane
CID 146258834
sodium 2,3,6-trifluorohexane-1-sulfonate
CID 134207601
1,2,8-trifluorooctane-1-sulfonic acid
CID 87485264

Frequently Asked Questions

What is the IUPAC name of 2,3,6-trifluorohexane-1,1,1-triol?
The IUPAC name of 2,3,6-trifluorohexane-1,1,1-triol (CID 166745250) is 2,3,6-trifluorohexane-1,1,1-triol.
What is the SMILES notation for 2,3,6-trifluorohexane-1,1,1-triol?
The canonical SMILES for 2,3,6-trifluorohexane-1,1,1-triol is OC(O)(O)C(F)C(F)CCCF.
What is the InChIKey of 2,3,6-trifluorohexane-1,1,1-triol?
The InChIKey is DQYIHESWUJOVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3O3/c7-3-1-2-4(8)5(9)6(10,11)12/h4-5,10-12H,1-3H2.
What are the key properties of 2,3,6-trifluorohexane-1,1,1-triol?
2,3,6-trifluorohexane-1,1,1-triol has a molecular weight of 188.14 g/mol, XLogP of 0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trifluorohexane-1,1,1-triol is sourced from PubChem (CID 166745250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).