8,8,8-trifluorooctane-1,1,1,2-tetrol

C8H15F3O4 — CID 150679789

IUPAC8,8,8-trifluorooctane-1,1,1,2-tetrol
SMILESOC(CCCCCC(F)(F)F)C(O)(O)O
InChIInChI=1S/C8H15F3O4/c9-7(10,11)5-3-1-2-4-6(12)8(13,14)15/h6,12-15H,1-5H2
InChIKeyJHPYWFOQNNSTRW-UHFFFAOYSA-N
MW232.20 g/mol
LogP0.49
Rot. Bonds6

About 8,8,8-trifluorooctane-1,1,1,2-tetrol

8,8,8-trifluorooctane-1,1,1,2-tetrol (PubChem CID 150679789) has the molecular formula C8H15F3O4 and a molecular weight of 232.20 g/mol. Its IUPAC name is 8,8,8-trifluorooctane-1,1,1,2-tetrol.

Molecular Properties

Compound Name8,8,8-trifluorooctane-1,1,1,2-tetrol
PubChem CID150679789
Molecular FormulaC8H15F3O4
Molecular Weight232.20 g/mol
Exact Mass232.09
IUPAC Name8,8,8-trifluorooctane-1,1,1,2-tetrol
SMILESOC(CCCCCC(F)(F)F)C(O)(O)O
InChIInChI=1S/C8H15F3O4/c9-7(10,11)5-3-1-2-4-6(12)8(13,14)15/h6,12-15H,1-5H2
InChIKeyJHPYWFOQNNSTRW-UHFFFAOYSA-N
XLogP0.49
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8,8,8-trifluorooctane-1,1,1,2-tetrol?
The IUPAC name of 8,8,8-trifluorooctane-1,1,1,2-tetrol (CID 150679789) is 8,8,8-trifluorooctane-1,1,1,2-tetrol.
What is the SMILES notation for 8,8,8-trifluorooctane-1,1,1,2-tetrol?
The canonical SMILES for 8,8,8-trifluorooctane-1,1,1,2-tetrol is OC(CCCCCC(F)(F)F)C(O)(O)O.
What is the InChIKey of 8,8,8-trifluorooctane-1,1,1,2-tetrol?
The InChIKey is JHPYWFOQNNSTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3O4/c9-7(10,11)5-3-1-2-4-6(12)8(13,14)15/h6,12-15H,1-5H2.
What are the key properties of 8,8,8-trifluorooctane-1,1,1,2-tetrol?
8,8,8-trifluorooctane-1,1,1,2-tetrol has a molecular weight of 232.20 g/mol, XLogP of 0.49, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8,8-trifluorooctane-1,1,1,2-tetrol is sourced from PubChem (CID 150679789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).