2,2,3,3,4,4,4-heptafluoro-1-[5-(trifluoromethyl)-1,2-oxazol-4-yl]butan-1-one

C8HF10NO2 — CID 54342417

IUPAC2,2,3,3,4,4,4-heptafluoro-1-[5-(trifluoromethyl)-1,2-oxazol-4-yl]butan-1-one
SMILESO=C(c1cnoc1C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8HF10NO2/c9-5(10,7(14,15)8(16,17)18)3(20)2-1-19-21-4(2)6(11,12)13/h1H
InChIKeyTZWQQWADIZQRCD-UHFFFAOYSA-N
MW333.08 g/mol
LogP3.71
Rot. Bonds3

About 2,2,3,3,4,4,4-heptafluoro-1-[5-(trifluoromethyl)-1,2-oxazol-4-yl]butan-1-one

2,2,3,3,4,4,4-heptafluoro-1-[5-(trifluoromethyl)-1,2-oxazol-4-yl]butan-1-one (PubChem CID 54342417) has the molecular formula C8HF10NO2 and a molecular weight of 333.08 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-1-[5-(trifluoromethyl)-1,2-oxazol-4-yl]butan-1-one.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-1-[5-(trifluoromethyl)-1,2-oxazol-4-yl]butan-1-one
PubChem CID54342417
Molecular FormulaC8HF10NO2
Molecular Weight333.08 g/mol
Exact Mass332.98
IUPAC Name2,2,3,3,4,4,4-heptafluoro-1-[5-(trifluoromethyl)-1,2-oxazol-4-yl]butan-1-one
SMILESO=C(c1cnoc1C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8HF10NO2/c9-5(10,7(14,15)8(16,17)18)3(20)2-1-19-21-4(2)6(11,12)13/h1H
InChIKeyTZWQQWADIZQRCD-UHFFFAOYSA-N
XLogP3.71
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.08
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2,2,3,3,4,4,4-heptafluoro-1-[5-(trifluoromethyl)-1,2-oxazol-4-yl]butan-1-one?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-1-[5-(trifluoromethyl)-1,2-oxazol-4-yl]butan-1-one (CID 54342417) is 2,2,3,3,4,4,4-heptafluoro-1-[5-(trifluoromethyl)-1,2-oxazol-4-yl]butan-1-one.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-1-[5-(trifluoromethyl)-1,2-oxazol-4-yl]butan-1-one?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-1-[5-(trifluoromethyl)-1,2-oxazol-4-yl]butan-1-one is O=C(c1cnoc1C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro-1-[5-(trifluoromethyl)-1,2-oxazol-4-yl]butan-1-one?
The InChIKey is TZWQQWADIZQRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8HF10NO2/c9-5(10,7(14,15)8(16,17)18)3(20)2-1-19-21-4(2)6(11,12)13/h1H.
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-1-[5-(trifluoromethyl)-1,2-oxazol-4-yl]butan-1-one?
2,2,3,3,4,4,4-heptafluoro-1-[5-(trifluoromethyl)-1,2-oxazol-4-yl]butan-1-one has a molecular weight of 333.08 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluoro-1-[5-(trifluoromethyl)-1,2-oxazol-4-yl]butan-1-one is sourced from PubChem (CID 54342417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).