1,2,2,3,3,4-hexafluoro-4-(1,4,5,5,6,6-hexafluorocyclohex-2-en-1-yl)pentane-1,1-diol

C11H8F12O2 — CID 141429710

IUPAC1,2,2,3,3,4-hexafluoro-4-(1,4,5,5,6,6-hexafluorocyclohex-2-en-1-yl)pentane-1,1-diol
SMILESCC(F)(C(F)(F)C(F)(F)C(O)(O)F)C1(F)C=CC(F)C(F)(F)C1(F)F
InChIInChI=1S/C11H8F12O2/c1-5(13,8(17,18)10(21,22)11(23,24)25)6(14)3-2-4(12)7(15,16)9(6,19)20/h2-4,24-25H,1H3
InChIKeyNJTGYPREPQYEIF-UHFFFAOYSA-N
MW400.16 g/mol
LogP3.48
Rot. Bonds4

About 1,2,2,3,3,4-hexafluoro-4-(1,4,5,5,6,6-hexafluorocyclohex-2-en-1-yl)pentane-1,1-diol

1,2,2,3,3,4-hexafluoro-4-(1,4,5,5,6,6-hexafluorocyclohex-2-en-1-yl)pentane-1,1-diol (PubChem CID 141429710) has the molecular formula C11H8F12O2 and a molecular weight of 400.16 g/mol. Its IUPAC name is 1,2,2,3,3,4-hexafluoro-4-(1,4,5,5,6,6-hexafluorocyclohex-2-en-1-yl)pentane-1,1-diol.

Molecular Properties

Compound Name1,2,2,3,3,4-hexafluoro-4-(1,4,5,5,6,6-hexafluorocyclohex-2-en-1-yl)pentane-1,1-diol
PubChem CID141429710
Molecular FormulaC11H8F12O2
Molecular Weight400.16 g/mol
Exact Mass400.03
IUPAC Name1,2,2,3,3,4-hexafluoro-4-(1,4,5,5,6,6-hexafluorocyclohex-2-en-1-yl)pentane-1,1-diol
SMILESCC(F)(C(F)(F)C(F)(F)C(O)(O)F)C1(F)C=CC(F)C(F)(F)C1(F)F
InChIInChI=1S/C11H8F12O2/c1-5(13,8(17,18)10(21,22)11(23,24)25)6(14)3-2-4(12)7(15,16)9(6,19)20/h2-4,24-25H,1H3
InChIKeyNJTGYPREPQYEIF-UHFFFAOYSA-N
XLogP3.48
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.16
LogP ≤ 53.48
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

1,1,2,3,3,3-Hexafluoro-2-[5-(1,1,1,2,3,3-hexafluoro-3-hydroxypropan-2-yl)-5-methylcyclohexa-1,3-dien-1-yl]propan-1-ol
CID 21243760
4-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol
CID 22237070
(Z)-6-ethyl-1,1,1-trifluoro-2-(trifluoromethyl)dec-8-en-2-ol
CID 89233777
2-[(2,5-Dimethylcyclohex-3-en-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 126626962
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
1,1,1-Trifluoro-4-(5-propylcyclopent-2-en-1-yl)-2-(trifluoromethyl)butan-2-ol
CID 162551568
2-(4-Ethenyl-5-methylcyclohex-2-en-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 163507779
1-(1,4,5,5,6,6-Hexafluorocyclohex-2-en-1-yl)propane-1,1-diol
CID 172858111
(E)-3-cyclohexyl-1,1,1,3-tetrafluorohex-4-ene-2,2-diol
CID 176556800
1,1,1,3,3,3-Hexafluoro-2-[(6-methylcyclohex-3-en-1-yl)methyl]propan-2-ol
CID 60099192

Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,3,4-hexafluoro-4-(1,4,5,5,6,6-hexafluorocyclohex-2-en-1-yl)pentane-1,1-diol?
The IUPAC name of 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) is 1,2,2,3,3,4-hexafluoro-4-(1,4,5,5,6,6-hexafluorocyclohex-2-en-1-yl)pentane-1,1-diol.
What is the SMILES notation for 1,2,2,3,3,4-hexafluoro-4-(1,4,5,5,6,6-hexafluorocyclohex-2-en-1-yl)pentane-1,1-diol?
The canonical SMILES for 1,2,2,3,3,4-hexafluoro-4-(1,4,5,5,6,6-hexafluorocyclohex-2-en-1-yl)pentane-1,1-diol is CC(F)(C(F)(F)C(F)(F)C(O)(O)F)C1(F)C=CC(F)C(F)(F)C1(F)F.
What is the InChIKey of 1,2,2,3,3,4-hexafluoro-4-(1,4,5,5,6,6-hexafluorocyclohex-2-en-1-yl)pentane-1,1-diol?
The InChIKey is NJTGYPREPQYEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F12O2/c1-5(13,8(17,18)10(21,22)11(23,24)25)6(14)3-2-4(12)7(15,16)9(6,19)20/h2-4,24-25H,1H3.
What are the key properties of 1,2,2,3,3,4-hexafluoro-4-(1,4,5,5,6,6-hexafluorocyclohex-2-en-1-yl)pentane-1,1-diol?
1,2,2,3,3,4-hexafluoro-4-(1,4,5,5,6,6-hexafluorocyclohex-2-en-1-yl)pentane-1,1-diol has a molecular weight of 400.16 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,3,4-hexafluoro-4-(1,4,5,5,6,6-hexafluorocyclohex-2-en-1-yl)pentane-1,1-diol is sourced from PubChem (CID 141429710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).