1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-methoxyoctane

C9H5F15O — CID 21057502

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-methoxyoctane
SMILESCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H5F15O/c1-25-2-3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)24/h2H2,1H3
InChIKeyDTQGSONZUWSUHR-UHFFFAOYSA-N
MW414.11 g/mol
LogP5.01
Rot. Bonds7

About 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-methoxyoctane

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-methoxyoctane (PubChem CID 21057502) has the molecular formula C9H5F15O and a molecular weight of 414.11 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-methoxyoctane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-methoxyoctane
PubChem CID21057502
Molecular FormulaC9H5F15O
Molecular Weight414.11 g/mol
Exact Mass414.01
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-methoxyoctane
SMILESCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H5F15O/c1-25-2-3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)24/h2H2,1H3
InChIKeyDTQGSONZUWSUHR-UHFFFAOYSA-N
XLogP5.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.11
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-methoxyoctane with MolForge

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Related Compounds

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2,2,3,3,4,4,5,5,6,6-decafluoro-1-methoxyheptane
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1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-[2-methoxy-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)propoxy]octane
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2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl acetate
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5-ethenoxy-1,1,1,2,2,3,3,4,4-nonafluoropentane
CID 57443666
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,29,29,30,30,31,31-trihexacontafluorotritriacontane
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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-methoxyoctane?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-methoxyoctane (CID 21057502) is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-methoxyoctane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-methoxyoctane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-methoxyoctane is COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-methoxyoctane?
The InChIKey is DTQGSONZUWSUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F15O/c1-25-2-3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)24/h2H2,1H3.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-methoxyoctane?
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-methoxyoctane has a molecular weight of 414.11 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-methoxyoctane is sourced from PubChem (CID 21057502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).