1,1,1,2,2,3,3-heptafluoro-4-oxidooxybutane

C4H2F7O2- — CID 58781689

IUPAC1,1,1,2,2,3,3-heptafluoro-4-oxidooxybutane
SMILES[O-]OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4H3F7O2/c5-2(6,1-13-12)3(7,8)4(9,10)11/h12H,1H2/p-1
InChIKeyBLOOPRMZDRPCND-UHFFFAOYSA-M
MW215.04 g/mol
LogP1.11
Rot. Bonds3

About 1,1,1,2,2,3,3-heptafluoro-4-oxidooxybutane

1,1,1,2,2,3,3-heptafluoro-4-oxidooxybutane (PubChem CID 58781689) has the molecular formula C4H2F7O2- and a molecular weight of 215.04 g/mol. Its IUPAC name is 1,1,1,2,2,3,3-heptafluoro-4-oxidooxybutane.

Molecular Properties

Compound Name1,1,1,2,2,3,3-heptafluoro-4-oxidooxybutane
PubChem CID58781689
Molecular FormulaC4H2F7O2-
Molecular Weight215.04 g/mol
Exact Mass214.99
IUPAC Name1,1,1,2,2,3,3-heptafluoro-4-oxidooxybutane
SMILES[O-]OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4H3F7O2/c5-2(6,1-13-12)3(7,8)4(9,10)11/h12H,1H2/p-1
InChIKeyBLOOPRMZDRPCND-UHFFFAOYSA-M
XLogP1.11
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.04
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3-heptafluoro-4-oxidooxybutane?
The IUPAC name of 1,1,1,2,2,3,3-heptafluoro-4-oxidooxybutane (CID 58781689) is 1,1,1,2,2,3,3-heptafluoro-4-oxidooxybutane.
What is the SMILES notation for 1,1,1,2,2,3,3-heptafluoro-4-oxidooxybutane?
The canonical SMILES for 1,1,1,2,2,3,3-heptafluoro-4-oxidooxybutane is [O-]OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3-heptafluoro-4-oxidooxybutane?
The InChIKey is BLOOPRMZDRPCND-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H3F7O2/c5-2(6,1-13-12)3(7,8)4(9,10)11/h12H,1H2/p-1.
What are the key properties of 1,1,1,2,2,3,3-heptafluoro-4-oxidooxybutane?
1,1,1,2,2,3,3-heptafluoro-4-oxidooxybutane has a molecular weight of 215.04 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3-heptafluoro-4-oxidooxybutane is sourced from PubChem (CID 58781689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).