1-(5-cyclohexyl-1,2-oxazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one

C13H12F7NO2 — CID 54361787

IUPAC1-(5-cyclohexyl-1,2-oxazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
SMILESO=C(c1cnoc1C1CCCCC1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H12F7NO2/c14-11(15,12(16,17)13(18,19)20)10(22)8-6-21-23-9(8)7-4-2-1-3-5-7/h6-7H,1-5H2
InChIKeyUNADRSGDUAOXII-UHFFFAOYSA-N
MW347.23 g/mol
LogP4.74
Rot. Bonds4

About 1-(5-cyclohexyl-1,2-oxazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one

1-(5-cyclohexyl-1,2-oxazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one (PubChem CID 54361787) has the molecular formula C13H12F7NO2 and a molecular weight of 347.23 g/mol. Its IUPAC name is 1-(5-cyclohexyl-1,2-oxazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one.

Molecular Properties

Compound Name1-(5-cyclohexyl-1,2-oxazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
PubChem CID54361787
Molecular FormulaC13H12F7NO2
Molecular Weight347.23 g/mol
Exact Mass347.08
IUPAC Name1-(5-cyclohexyl-1,2-oxazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
SMILESO=C(c1cnoc1C1CCCCC1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H12F7NO2/c14-11(15,12(16,17)13(18,19)20)10(22)8-6-21-23-9(8)7-4-2-1-3-5-7/h6-7H,1-5H2
InChIKeyUNADRSGDUAOXII-UHFFFAOYSA-N
XLogP4.74
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 54.74
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 1-(5-cyclohexyl-1,2-oxazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one?
The IUPAC name of 1-(5-cyclohexyl-1,2-oxazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one (CID 54361787) is 1-(5-cyclohexyl-1,2-oxazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one.
What is the SMILES notation for 1-(5-cyclohexyl-1,2-oxazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one?
The canonical SMILES for 1-(5-cyclohexyl-1,2-oxazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one is O=C(c1cnoc1C1CCCCC1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(5-cyclohexyl-1,2-oxazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one?
The InChIKey is UNADRSGDUAOXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F7NO2/c14-11(15,12(16,17)13(18,19)20)10(22)8-6-21-23-9(8)7-4-2-1-3-5-7/h6-7H,1-5H2.
What are the key properties of 1-(5-cyclohexyl-1,2-oxazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one?
1-(5-cyclohexyl-1,2-oxazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one has a molecular weight of 347.23 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclohexyl-1,2-oxazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one is sourced from PubChem (CID 54361787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).