5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-4H-1,2-oxazol-5-ol

C12H8F7NO2 — CID 89298413

IUPAC5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-4H-1,2-oxazol-5-ol
SMILESOC1(C(F)(F)C(F)(F)C(F)(F)F)CC(c2ccccc2)=NO1
InChIInChI=1S/C12H8F7NO2/c13-10(14,11(15,16)12(17,18)19)9(21)6-8(20-22-9)7-4-2-1-3-5-7/h1-5,21H,6H2
InChIKeySXKOHIRLQSVPHI-UHFFFAOYSA-N
MW331.19 g/mol
LogP3.33
Rot. Bonds3

About 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-4H-1,2-oxazol-5-ol

5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-4H-1,2-oxazol-5-ol (PubChem CID 89298413) has the molecular formula C12H8F7NO2 and a molecular weight of 331.19 g/mol. Its IUPAC name is 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-4H-1,2-oxazol-5-ol.

Molecular Properties

Compound Name5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-4H-1,2-oxazol-5-ol
PubChem CID89298413
Molecular FormulaC12H8F7NO2
Molecular Weight331.19 g/mol
Exact Mass331.04
IUPAC Name5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-4H-1,2-oxazol-5-ol
SMILESOC1(C(F)(F)C(F)(F)C(F)(F)F)CC(c2ccccc2)=NO1
InChIInChI=1S/C12H8F7NO2/c13-10(14,11(15,16)12(17,18)19)9(21)6-8(20-22-9)7-4-2-1-3-5-7/h1-5,21H,6H2
InChIKeySXKOHIRLQSVPHI-UHFFFAOYSA-N
XLogP3.33
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 53.33
H-Bond Donors ≤ 51
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 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-4H-1,2-oxazol-5-ol?
The IUPAC name of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-4H-1,2-oxazol-5-ol (CID 89298413) is 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-4H-1,2-oxazol-5-ol.
What is the SMILES notation for 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-4H-1,2-oxazol-5-ol?
The canonical SMILES for 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-4H-1,2-oxazol-5-ol is OC1(C(F)(F)C(F)(F)C(F)(F)F)CC(c2ccccc2)=NO1.
What is the InChIKey of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-4H-1,2-oxazol-5-ol?
The InChIKey is SXKOHIRLQSVPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F7NO2/c13-10(14,11(15,16)12(17,18)19)9(21)6-8(20-22-9)7-4-2-1-3-5-7/h1-5,21H,6H2.
What are the key properties of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-4H-1,2-oxazol-5-ol?
5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-4H-1,2-oxazol-5-ol has a molecular weight of 331.19 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-4H-1,2-oxazol-5-ol is sourced from PubChem (CID 89298413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).