3,3-difluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)-2-methylbutan-2-ol

C8H9F9O2 — CID 89197113

IUPAC3,3-difluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)-2-methylbutan-2-ol
SMILESCC(C)(O)C(F)(F)COC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F9O2/c1-4(2,18)5(9,10)3-19-8(16,17)6(11,12)7(13,14)15/h18H,3H2,1-2H3
InChIKeyPVWUARHZOWSRHR-UHFFFAOYSA-N
MW308.14 g/mol
LogP3.20
Rot. Bonds5

About 3,3-difluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)-2-methylbutan-2-ol

3,3-difluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)-2-methylbutan-2-ol (PubChem CID 89197113) has the molecular formula C8H9F9O2 and a molecular weight of 308.14 g/mol. Its IUPAC name is 3,3-difluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)-2-methylbutan-2-ol.

Molecular Properties

Compound Name3,3-difluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)-2-methylbutan-2-ol
PubChem CID89197113
Molecular FormulaC8H9F9O2
Molecular Weight308.14 g/mol
Exact Mass308.05
IUPAC Name3,3-difluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)-2-methylbutan-2-ol
SMILESCC(C)(O)C(F)(F)COC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F9O2/c1-4(2,18)5(9,10)3-19-8(16,17)6(11,12)7(13,14)15/h18H,3H2,1-2H3
InChIKeyPVWUARHZOWSRHR-UHFFFAOYSA-N
XLogP3.20
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.14
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3,3-difluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)-2-methylbutan-2-ol?
The IUPAC name of 3,3-difluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)-2-methylbutan-2-ol (CID 89197113) is 3,3-difluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)-2-methylbutan-2-ol.
What is the SMILES notation for 3,3-difluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)-2-methylbutan-2-ol?
The canonical SMILES for 3,3-difluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)-2-methylbutan-2-ol is CC(C)(O)C(F)(F)COC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3-difluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)-2-methylbutan-2-ol?
The InChIKey is PVWUARHZOWSRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F9O2/c1-4(2,18)5(9,10)3-19-8(16,17)6(11,12)7(13,14)15/h18H,3H2,1-2H3.
What are the key properties of 3,3-difluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)-2-methylbutan-2-ol?
3,3-difluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)-2-methylbutan-2-ol has a molecular weight of 308.14 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-(1,1,2,2,3,3,3-heptafluoropropoxy)-2-methylbutan-2-ol is sourced from PubChem (CID 89197113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).