4,4,5,5,6-pentafluoro-2,3-dihydrooxepine

C6H5F5O — CID 154249670

IUPAC4,4,5,5,6-pentafluoro-2,3-dihydrooxepine
SMILESFC1=COCCC(F)(F)C1(F)F
InChIInChI=1S/C6H5F5O/c7-4-3-12-2-1-5(8,9)6(4,10)11/h3H,1-2H2
InChIKeyREZDGHDFKATNAC-UHFFFAOYSA-N
MW188.09 g/mol
LogP2.49
Rot. Bonds

About 4,4,5,5,6-pentafluoro-2,3-dihydrooxepine

4,4,5,5,6-pentafluoro-2,3-dihydrooxepine (PubChem CID 154249670) has the molecular formula C6H5F5O and a molecular weight of 188.09 g/mol. Its IUPAC name is 4,4,5,5,6-pentafluoro-2,3-dihydrooxepine.

Molecular Properties

Compound Name4,4,5,5,6-pentafluoro-2,3-dihydrooxepine
PubChem CID154249670
Molecular FormulaC6H5F5O
Molecular Weight188.09 g/mol
Exact Mass188.03
IUPAC Name4,4,5,5,6-pentafluoro-2,3-dihydrooxepine
SMILESFC1=COCCC(F)(F)C1(F)F
InChIInChI=1S/C6H5F5O/c7-4-3-12-2-1-5(8,9)6(4,10)11/h3H,1-2H2
InChIKeyREZDGHDFKATNAC-UHFFFAOYSA-N
XLogP2.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.09
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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2,2,3,3-tetrafluoro-1,4-dioxane
CID 12581607
2,3-dihydrofuran-4-yl-(3-methoxyoxolan-3-yl)methanamine
CID 131081537
ethane;ethene;4-methyl-2,3-dihydrofuran
CID 144854397
2-[2-fluoro-5-(trifluoromethyl)phenyl]oxan-2-ol
CID 171366647
2,2,5,6,6-pentafluoro-3H-pyran
CID 21052208
4-(2,3-dihydrofuran-4-yl)-2,2-dimethyloxan-4-ol
CID 130579010
2,3-dihydrofuran-4-ol
CID 22641196
4-(bromomethyl)-4-[(2-fluorophenyl)sulfonylmethyl]oxane
CID 65004413
2,2,3,3,10,10,11,11-octafluoro-oxacycloundecane
CID 161268792
N-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 99828587

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6-pentafluoro-2,3-dihydrooxepine?
The IUPAC name of 4,4,5,5,6-pentafluoro-2,3-dihydrooxepine (CID 154249670) is 4,4,5,5,6-pentafluoro-2,3-dihydrooxepine.
What is the SMILES notation for 4,4,5,5,6-pentafluoro-2,3-dihydrooxepine?
The canonical SMILES for 4,4,5,5,6-pentafluoro-2,3-dihydrooxepine is FC1=COCCC(F)(F)C1(F)F.
What is the InChIKey of 4,4,5,5,6-pentafluoro-2,3-dihydrooxepine?
The InChIKey is REZDGHDFKATNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F5O/c7-4-3-12-2-1-5(8,9)6(4,10)11/h3H,1-2H2.
What are the key properties of 4,4,5,5,6-pentafluoro-2,3-dihydrooxepine?
4,4,5,5,6-pentafluoro-2,3-dihydrooxepine has a molecular weight of 188.09 g/mol, XLogP of 2.49, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6-pentafluoro-2,3-dihydrooxepine is sourced from PubChem (CID 154249670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).