4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hexan-1-ol

C8H5F13O — CID 86179549

IUPAC4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hexan-1-ol
SMILESOCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H5F13O/c9-4(10,5(11,12)8(19,20)21)3(1-2-22,6(13,14)15)7(16,17)18/h22H,1-2H2
InChIKeyXAQNBISBMQVMFT-UHFFFAOYSA-N
MW364.10 g/mol
LogP4.31
Rot. Bonds4

About 4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hexan-1-ol

4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hexan-1-ol (PubChem CID 86179549) has the molecular formula C8H5F13O and a molecular weight of 364.10 g/mol. Its IUPAC name is 4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hexan-1-ol.

Molecular Properties

Compound Name4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hexan-1-ol
PubChem CID86179549
Molecular FormulaC8H5F13O
Molecular Weight364.10 g/mol
Exact Mass364.01
IUPAC Name4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hexan-1-ol
SMILESOCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H5F13O/c9-4(10,5(11,12)8(19,20)21)3(1-2-22,6(13,14)15)7(16,17)18/h22H,1-2H2
InChIKeyXAQNBISBMQVMFT-UHFFFAOYSA-N
XLogP4.31
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.10
LogP ≤ 54.31
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-3,3-bis(trifluoromethyl)hexan-1-ol?
The IUPAC name of 4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hexan-1-ol (CID 86179549) is 4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hexan-1-ol.
What is the SMILES notation for 4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hexan-1-ol?
The canonical SMILES for 4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hexan-1-ol is OCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hexan-1-ol?
The InChIKey is XAQNBISBMQVMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F13O/c9-4(10,5(11,12)8(19,20)21)3(1-2-22,6(13,14)15)7(16,17)18/h22H,1-2H2.
What are the key properties of 4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hexan-1-ol?
4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hexan-1-ol has a molecular weight of 364.10 g/mol, XLogP of 4.31, 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-3,3-bis(trifluoromethyl)hexan-1-ol is sourced from PubChem (CID 86179549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).