1-(1,4,5,5,6,6-hexafluorocyclohex-2-en-1-yl)propane-1,1-diol

C9H10F6O2 — CID 172858111

IUPAC1-(1,4,5,5,6,6-hexafluorocyclohex-2-en-1-yl)propane-1,1-diol
SMILESCCC(O)(O)C1(F)C=CC(F)C(F)(F)C1(F)F
InChIInChI=1S/C9H10F6O2/c1-2-7(16,17)6(11)4-3-5(10)8(12,13)9(6,14)15/h3-5,16-17H,2H2,1H3
InChIKeyYZIFTBRQWXTKOK-UHFFFAOYSA-N
MW264.17 g/mol
LogP1.96
Rot. Bonds2

About 1-(1,4,5,5,6,6-hexafluorocyclohex-2-en-1-yl)propane-1,1-diol

1-(1,4,5,5,6,6-hexafluorocyclohex-2-en-1-yl)propane-1,1-diol (PubChem CID 172858111) has the molecular formula C9H10F6O2 and a molecular weight of 264.17 g/mol. Its IUPAC name is 1-(1,4,5,5,6,6-hexafluorocyclohex-2-en-1-yl)propane-1,1-diol.

Molecular Properties

Compound Name1-(1,4,5,5,6,6-hexafluorocyclohex-2-en-1-yl)propane-1,1-diol
PubChem CID172858111
Molecular FormulaC9H10F6O2
Molecular Weight264.17 g/mol
Exact Mass264.06
IUPAC Name1-(1,4,5,5,6,6-hexafluorocyclohex-2-en-1-yl)propane-1,1-diol
SMILESCCC(O)(O)C1(F)C=CC(F)C(F)(F)C1(F)F
InChIInChI=1S/C9H10F6O2/c1-2-7(16,17)6(11)4-3-5(10)8(12,13)9(6,14)15/h3-5,16-17H,2H2,1H3
InChIKeyYZIFTBRQWXTKOK-UHFFFAOYSA-N
XLogP1.96
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.17
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,3,3,3-Hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohex-2-en-1-yl]propan-2-ol
CID 138643504
1-Fluoro-1-(1,4,5,5,6,6-hexafluorocyclohex-2-en-1-yl)-2-methylpropan-1-ol
CID 139896569
1,2,2,3,3,4-Hexafluoro-4-(1,4,5,5,6,6-hexafluorocyclohex-2-en-1-yl)pentane-1,1-diol
CID 141429710
2,2,5,5,6,6-Hexafluoro-1-propylcyclohex-3-en-1-ol
CID 145775905
1-[1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluoro-6-(1-hydroxycyclohex-3-en-1-yl)hexyl]cyclohex-3-en-1-ol
CID 156526172
2-(4-Ethenyl-5-methylcyclohex-2-en-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 163507779
(E)-3-cyclohexyl-1,1,1,3-tetrafluorohex-4-ene-2,2-diol
CID 176556800
(2R)-2-[(1R)-cyclohex-2-en-1-yl]-1,1,1-trifluorohexan-2-ol
CID 14900067
2-Cyclohex-2-en-1-yl-1,1,1-trifluorohexan-2-ol
CID 14900068
(2R)-2-[(1R)-cyclohex-2-en-1-yl]-1,1,1-trifluoro-3-methylpentan-2-ol
CID 14900078
3-But-2-enyl-2,2,5,5-tetrafluoro-4-methylcyclopent-3-ene-1,1-diol
CID 162604225
2-[(1R)-cyclohex-2-en-1-yl]-1,1,1-trifluoro-4-methylpentan-2-ol
CID 177574215

Frequently Asked Questions

What is the IUPAC name of 1-(1,4,5,5,6,6-hexafluorocyclohex-2-en-1-yl)propane-1,1-diol?
The IUPAC name of 1-(1,4,5,5,6,6-hexafluorocyclohex-2-en-1-yl)propane-1,1-diol (CID 172858111) is 1-(1,4,5,5,6,6-hexafluorocyclohex-2-en-1-yl)propane-1,1-diol.
What is the SMILES notation for 1-(1,4,5,5,6,6-hexafluorocyclohex-2-en-1-yl)propane-1,1-diol?
The canonical SMILES for 1-(1,4,5,5,6,6-hexafluorocyclohex-2-en-1-yl)propane-1,1-diol is CCC(O)(O)C1(F)C=CC(F)C(F)(F)C1(F)F.
What is the InChIKey of 1-(1,4,5,5,6,6-hexafluorocyclohex-2-en-1-yl)propane-1,1-diol?
The InChIKey is YZIFTBRQWXTKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F6O2/c1-2-7(16,17)6(11)4-3-5(10)8(12,13)9(6,14)15/h3-5,16-17H,2H2,1H3.
What are the key properties of 1-(1,4,5,5,6,6-hexafluorocyclohex-2-en-1-yl)propane-1,1-diol?
1-(1,4,5,5,6,6-hexafluorocyclohex-2-en-1-yl)propane-1,1-diol has a molecular weight of 264.17 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4,5,5,6,6-hexafluorocyclohex-2-en-1-yl)propane-1,1-diol is sourced from PubChem (CID 172858111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).