4,4,5,5,6,6,6-heptafluoro-3-methylhexan-3-ol

C7H9F7O — CID 131853889

IUPAC4,4,5,5,6,6,6-heptafluoro-3-methylhexan-3-ol
SMILESCCC(C)(O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H9F7O/c1-3-4(2,15)5(8,9)6(10,11)7(12,13)14/h15H,3H2,1-2H3
InChIKeyRZSGRGYAFDNPBL-UHFFFAOYSA-N
MW242.13 g/mol
LogP2.98
Rot. Bonds3

About 4,4,5,5,6,6,6-heptafluoro-3-methylhexan-3-ol

4,4,5,5,6,6,6-heptafluoro-3-methylhexan-3-ol (PubChem CID 131853889) has the molecular formula C7H9F7O and a molecular weight of 242.13 g/mol. Its IUPAC name is 4,4,5,5,6,6,6-heptafluoro-3-methylhexan-3-ol.

Molecular Properties

Compound Name4,4,5,5,6,6,6-heptafluoro-3-methylhexan-3-ol
PubChem CID131853889
Molecular FormulaC7H9F7O
Molecular Weight242.13 g/mol
Exact Mass242.05
IUPAC Name4,4,5,5,6,6,6-heptafluoro-3-methylhexan-3-ol
SMILESCCC(C)(O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H9F7O/c1-3-4(2,15)5(8,9)6(10,11)7(12,13)14/h15H,3H2,1-2H3
InChIKeyRZSGRGYAFDNPBL-UHFFFAOYSA-N
XLogP2.98
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.13
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4,4,5,5,6,6,6-heptafluoro-3-methylhexan-3-ol?
The IUPAC name of 4,4,5,5,6,6,6-heptafluoro-3-methylhexan-3-ol (CID 131853889) is 4,4,5,5,6,6,6-heptafluoro-3-methylhexan-3-ol.
What is the SMILES notation for 4,4,5,5,6,6,6-heptafluoro-3-methylhexan-3-ol?
The canonical SMILES for 4,4,5,5,6,6,6-heptafluoro-3-methylhexan-3-ol is CCC(C)(O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,6,6,6-heptafluoro-3-methylhexan-3-ol?
The InChIKey is RZSGRGYAFDNPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F7O/c1-3-4(2,15)5(8,9)6(10,11)7(12,13)14/h15H,3H2,1-2H3.
What are the key properties of 4,4,5,5,6,6,6-heptafluoro-3-methylhexan-3-ol?
4,4,5,5,6,6,6-heptafluoro-3-methylhexan-3-ol has a molecular weight of 242.13 g/mol, XLogP of 2.98, 3 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-3-methylhexan-3-ol is sourced from PubChem (CID 131853889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).