5,5,6,6,6-pentafluoro-3-iodohex-3-en-2-ol

C6H6F5IO — CID 86631045

IUPAC5,5,6,6,6-pentafluoro-3-iodohex-3-en-2-ol
SMILESCC(O)C(I)=CC(F)(F)C(F)(F)F
InChIInChI=1S/C6H6F5IO/c1-3(13)4(12)2-5(7,8)6(9,10)11/h2-3,13H,1H3
InChIKeyKNANQQXOGPBDMS-UHFFFAOYSA-N
MW316.01 g/mol
LogP2.88
Rot. Bonds2

About 5,5,6,6,6-pentafluoro-3-iodohex-3-en-2-ol

5,5,6,6,6-pentafluoro-3-iodohex-3-en-2-ol (PubChem CID 86631045) has the molecular formula C6H6F5IO and a molecular weight of 316.01 g/mol. Its IUPAC name is 5,5,6,6,6-pentafluoro-3-iodohex-3-en-2-ol.

Molecular Properties

Compound Name5,5,6,6,6-pentafluoro-3-iodohex-3-en-2-ol
PubChem CID86631045
Molecular FormulaC6H6F5IO
Molecular Weight316.01 g/mol
Exact Mass315.94
IUPAC Name5,5,6,6,6-pentafluoro-3-iodohex-3-en-2-ol
SMILESCC(O)C(I)=CC(F)(F)C(F)(F)F
InChIInChI=1S/C6H6F5IO/c1-3(13)4(12)2-5(7,8)6(9,10)11/h2-3,13H,1H3
InChIKeyKNANQQXOGPBDMS-UHFFFAOYSA-N
XLogP2.88
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.01
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5,6,6,6-pentafluoro-3-iodohex-3-en-2-ol?
The IUPAC name of 5,5,6,6,6-pentafluoro-3-iodohex-3-en-2-ol (CID 86631045) is 5,5,6,6,6-pentafluoro-3-iodohex-3-en-2-ol.
What is the SMILES notation for 5,5,6,6,6-pentafluoro-3-iodohex-3-en-2-ol?
The canonical SMILES for 5,5,6,6,6-pentafluoro-3-iodohex-3-en-2-ol is CC(O)C(I)=CC(F)(F)C(F)(F)F.
What is the InChIKey of 5,5,6,6,6-pentafluoro-3-iodohex-3-en-2-ol?
The InChIKey is KNANQQXOGPBDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F5IO/c1-3(13)4(12)2-5(7,8)6(9,10)11/h2-3,13H,1H3.
What are the key properties of 5,5,6,6,6-pentafluoro-3-iodohex-3-en-2-ol?
5,5,6,6,6-pentafluoro-3-iodohex-3-en-2-ol has a molecular weight of 316.01 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6,6-pentafluoro-3-iodohex-3-en-2-ol is sourced from PubChem (CID 86631045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).