4-propan-2-yl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one

C14H14F13NO2 — CID 72986827

IUPAC4-propan-2-yl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one
SMILESCC(C)C1NC(=O)OC1CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H14F13NO2/c1-5(2)7-6(30-8(29)28-7)3-4-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h5-7H,3-4H2,1-2H3,(H,28,29)
InChIKeyKIONFYCZIQVYKJ-UHFFFAOYSA-N
MW475.25 g/mol
LogP5.64
Rot. Bonds8

About 4-propan-2-yl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one

4-propan-2-yl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one (PubChem CID 72986827) has the molecular formula C14H14F13NO2 and a molecular weight of 475.25 g/mol. Its IUPAC name is 4-propan-2-yl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-propan-2-yl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one
PubChem CID72986827
Molecular FormulaC14H14F13NO2
Molecular Weight475.25 g/mol
Exact Mass475.08
IUPAC Name4-propan-2-yl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one
SMILESCC(C)C1NC(=O)OC1CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H14F13NO2/c1-5(2)7-6(30-8(29)28-7)3-4-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h5-7H,3-4H2,1-2H3,(H,28,29)
InChIKeyKIONFYCZIQVYKJ-UHFFFAOYSA-N
XLogP5.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.25
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-propan-2-yl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one?
The IUPAC name of 4-propan-2-yl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one (CID 72986827) is 4-propan-2-yl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-propan-2-yl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 4-propan-2-yl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one is CC(C)C1NC(=O)OC1CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-propan-2-yl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one?
The InChIKey is KIONFYCZIQVYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F13NO2/c1-5(2)7-6(30-8(29)28-7)3-4-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h5-7H,3-4H2,1-2H3,(H,28,29).
What are the key properties of 4-propan-2-yl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one?
4-propan-2-yl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one has a molecular weight of 475.25 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 72986827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).