3-(1,1,2,2,3,3-hexafluoropropyl)pentane-1,5-diol

C8H12F6O2 — CID 19986901

IUPAC3-(1,1,2,2,3,3-hexafluoropropyl)pentane-1,5-diol
SMILESOCCC(CCO)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C8H12F6O2/c9-6(10)8(13,14)7(11,12)5(1-3-15)2-4-16/h5-6,15-16H,1-4H2
InChIKeyCAHOGGDPNKEOHE-UHFFFAOYSA-N
MW254.17 g/mol
LogP1.90
Rot. Bonds7

About 3-(1,1,2,2,3,3-hexafluoropropyl)pentane-1,5-diol

3-(1,1,2,2,3,3-hexafluoropropyl)pentane-1,5-diol (PubChem CID 19986901) has the molecular formula C8H12F6O2 and a molecular weight of 254.17 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3-hexafluoropropyl)pentane-1,5-diol.

Molecular Properties

Compound Name3-(1,1,2,2,3,3-hexafluoropropyl)pentane-1,5-diol
PubChem CID19986901
Molecular FormulaC8H12F6O2
Molecular Weight254.17 g/mol
Exact Mass254.07
IUPAC Name3-(1,1,2,2,3,3-hexafluoropropyl)pentane-1,5-diol
SMILESOCCC(CCO)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C8H12F6O2/c9-6(10)8(13,14)7(11,12)5(1-3-15)2-4-16/h5-6,15-16H,1-4H2
InChIKeyCAHOGGDPNKEOHE-UHFFFAOYSA-N
XLogP1.90
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.17
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,3,3-hexafluoropropyl)pentane-1,5-diol?
The IUPAC name of 3-(1,1,2,2,3,3-hexafluoropropyl)pentane-1,5-diol (CID 19986901) is 3-(1,1,2,2,3,3-hexafluoropropyl)pentane-1,5-diol.
What is the SMILES notation for 3-(1,1,2,2,3,3-hexafluoropropyl)pentane-1,5-diol?
The canonical SMILES for 3-(1,1,2,2,3,3-hexafluoropropyl)pentane-1,5-diol is OCCC(CCO)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 3-(1,1,2,2,3,3-hexafluoropropyl)pentane-1,5-diol?
The InChIKey is CAHOGGDPNKEOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F6O2/c9-6(10)8(13,14)7(11,12)5(1-3-15)2-4-16/h5-6,15-16H,1-4H2.
What are the key properties of 3-(1,1,2,2,3,3-hexafluoropropyl)pentane-1,5-diol?
3-(1,1,2,2,3,3-hexafluoropropyl)pentane-1,5-diol has a molecular weight of 254.17 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3-hexafluoropropyl)pentane-1,5-diol is sourced from PubChem (CID 19986901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).