1,1,2,2,3,3,4-heptafluoro-4-methoxybutane

C5H5F7O — CID 14272784

IUPAC1,1,2,2,3,3,4-heptafluoro-4-methoxybutane
SMILESCOC(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C5H5F7O/c1-13-3(8)5(11,12)4(9,10)2(6)7/h2-3H,1H3
InChIKeyBBSQLDJGBCYIJN-UHFFFAOYSA-N
MW214.08 g/mol
LogP2.46
Rot. Bonds4

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

1,1,2,2,3,3,4-heptafluoro-4-methoxybutane (PubChem CID 14272784) has the molecular formula C5H5F7O and a molecular weight of 214.08 g/mol. Its IUPAC name is 1,1,2,2,3,3,4-heptafluoro-4-methoxybutane.

Molecular Properties

Compound Name1,1,2,2,3,3,4-heptafluoro-4-methoxybutane
PubChem CID14272784
Molecular FormulaC5H5F7O
Molecular Weight214.08 g/mol
Exact Mass214.02
IUPAC Name1,1,2,2,3,3,4-heptafluoro-4-methoxybutane
SMILESCOC(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C5H5F7O/c1-13-3(8)5(11,12)4(9,10)2(6)7/h2-3H,1H3
InChIKeyBBSQLDJGBCYIJN-UHFFFAOYSA-N
XLogP2.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.08
LogP ≤ 52.46
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 1,1,2,2,3,3,4-heptafluoro-4-methoxybutane?
The IUPAC name of 1,1,2,2,3,3,4-heptafluoro-4-methoxybutane (CID 14272784) is 1,1,2,2,3,3,4-heptafluoro-4-methoxybutane.
What is the SMILES notation for 1,1,2,2,3,3,4-heptafluoro-4-methoxybutane?
The canonical SMILES for 1,1,2,2,3,3,4-heptafluoro-4-methoxybutane is COC(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1,1,2,2,3,3,4-heptafluoro-4-methoxybutane?
The InChIKey is BBSQLDJGBCYIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F7O/c1-13-3(8)5(11,12)4(9,10)2(6)7/h2-3H,1H3.
What are the key properties of 1,1,2,2,3,3,4-heptafluoro-4-methoxybutane?
1,1,2,2,3,3,4-heptafluoro-4-methoxybutane has a molecular weight of 214.08 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4-heptafluoro-4-methoxybutane is sourced from PubChem (CID 14272784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).