4,4,5,5,6,6,6-heptafluoro-2-iodohexan-1-ol

C6H6F7IO — CID 15019971

IUPAC4,4,5,5,6,6,6-heptafluoro-2-iodohexan-1-ol
SMILESOCC(I)CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H6F7IO/c7-4(8,1-3(14)2-15)5(9,10)6(11,12)13/h3,15H,1-2H2
InChIKeyITASBCIXGRCUAD-UHFFFAOYSA-N
MW354.00 g/mol
LogP3.01
Rot. Bonds4

About 4,4,5,5,6,6,6-heptafluoro-2-iodohexan-1-ol

4,4,5,5,6,6,6-heptafluoro-2-iodohexan-1-ol (PubChem CID 15019971) has the molecular formula C6H6F7IO and a molecular weight of 354.00 g/mol. Its IUPAC name is 4,4,5,5,6,6,6-heptafluoro-2-iodohexan-1-ol.

Molecular Properties

Compound Name4,4,5,5,6,6,6-heptafluoro-2-iodohexan-1-ol
PubChem CID15019971
Molecular FormulaC6H6F7IO
Molecular Weight354.00 g/mol
Exact Mass353.94
IUPAC Name4,4,5,5,6,6,6-heptafluoro-2-iodohexan-1-ol
SMILESOCC(I)CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H6F7IO/c7-4(8,1-3(14)2-15)5(9,10)6(11,12)13/h3,15H,1-2H2
InChIKeyITASBCIXGRCUAD-UHFFFAOYSA-N
XLogP3.01
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.00
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 4,4,5,5,6,6,6-heptafluoro-2-iodohexan-1-ol?
The IUPAC name of 4,4,5,5,6,6,6-heptafluoro-2-iodohexan-1-ol (CID 15019971) is 4,4,5,5,6,6,6-heptafluoro-2-iodohexan-1-ol.
What is the SMILES notation for 4,4,5,5,6,6,6-heptafluoro-2-iodohexan-1-ol?
The canonical SMILES for 4,4,5,5,6,6,6-heptafluoro-2-iodohexan-1-ol is OCC(I)CC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,6,6,6-heptafluoro-2-iodohexan-1-ol?
The InChIKey is ITASBCIXGRCUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F7IO/c7-4(8,1-3(14)2-15)5(9,10)6(11,12)13/h3,15H,1-2H2.
What are the key properties of 4,4,5,5,6,6,6-heptafluoro-2-iodohexan-1-ol?
4,4,5,5,6,6,6-heptafluoro-2-iodohexan-1-ol has a molecular weight of 354.00 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,6-heptafluoro-2-iodohexan-1-ol is sourced from PubChem (CID 15019971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).