1,1,1,2,2,3,3,4,4-nonafluoro-4-propoxybutane

C7H7F9O — CID 22670037

IUPAC1,1,1,2,2,3,3,4,4-nonafluoro-4-propoxybutane
SMILESCCCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H7F9O/c1-2-3-17-7(15,16)5(10,11)4(8,9)6(12,13)14/h2-3H2,1H3
InChIKeyTVOMDPDLBZJPTG-UHFFFAOYSA-N
MW278.11 g/mol
LogP3.84
Rot. Bonds5

About 1,1,1,2,2,3,3,4,4-nonafluoro-4-propoxybutane

1,1,1,2,2,3,3,4,4-nonafluoro-4-propoxybutane (PubChem CID 22670037) has the molecular formula C7H7F9O and a molecular weight of 278.11 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4-nonafluoro-4-propoxybutane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4-nonafluoro-4-propoxybutane
PubChem CID22670037
Molecular FormulaC7H7F9O
Molecular Weight278.11 g/mol
Exact Mass278.04
IUPAC Name1,1,1,2,2,3,3,4,4-nonafluoro-4-propoxybutane
SMILESCCCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H7F9O/c1-2-3-17-7(15,16)5(10,11)4(8,9)6(12,13)14/h2-3H2,1H3
InChIKeyTVOMDPDLBZJPTG-UHFFFAOYSA-N
XLogP3.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.11
LogP ≤ 53.84
H-Bond Donors ≤ 50
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 1,1,1,2,2,3,3,4,4-nonafluoro-4-propoxybutane?
The IUPAC name of 1,1,1,2,2,3,3,4,4-nonafluoro-4-propoxybutane (CID 22670037) is 1,1,1,2,2,3,3,4,4-nonafluoro-4-propoxybutane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4-nonafluoro-4-propoxybutane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4-nonafluoro-4-propoxybutane is CCCOC(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-nonafluoro-4-propoxybutane?
The InChIKey is TVOMDPDLBZJPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F9O/c1-2-3-17-7(15,16)5(10,11)4(8,9)6(12,13)14/h2-3H2,1H3.
What are the key properties of 1,1,1,2,2,3,3,4,4-nonafluoro-4-propoxybutane?
1,1,1,2,2,3,3,4,4-nonafluoro-4-propoxybutane has a molecular weight of 278.11 g/mol, XLogP of 3.84, 5 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-nonafluoro-4-propoxybutane is sourced from PubChem (CID 22670037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).