1-[1,1,1,3,3-pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propan-2-yl]pyrrolidine

C15H18F11NO — CID 130427277

IUPAC1-[1,1,1,3,3-pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propan-2-yl]pyrrolidine
SMILESFC(C(F)(F)F)C(F)(F)C1CCCC(C(F)(F)C(N2CCCC2)C(F)(F)F)O1
InChIInChI=1S/C15H18F11NO/c16-10(14(21,22)23)12(17,18)8-4-3-5-9(28-8)13(19,20)11(15(24,25)26)27-6-1-2-7-27/h8-11H,1-7H2
InChIKeySMKKBJZJXUPYKC-UHFFFAOYSA-N
MW437.29 g/mol
LogP5.12
Rot. Bonds5

About 1-[1,1,1,3,3-pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propan-2-yl]pyrrolidine

1-[1,1,1,3,3-pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propan-2-yl]pyrrolidine (PubChem CID 130427277) has the molecular formula C15H18F11NO and a molecular weight of 437.29 g/mol. Its IUPAC name is 1-[1,1,1,3,3-pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propan-2-yl]pyrrolidine.

Molecular Properties

Compound Name1-[1,1,1,3,3-pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propan-2-yl]pyrrolidine
PubChem CID130427277
Molecular FormulaC15H18F11NO
Molecular Weight437.29 g/mol
Exact Mass437.12
IUPAC Name1-[1,1,1,3,3-pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propan-2-yl]pyrrolidine
SMILESFC(C(F)(F)F)C(F)(F)C1CCCC(C(F)(F)C(N2CCCC2)C(F)(F)F)O1
InChIInChI=1S/C15H18F11NO/c16-10(14(21,22)23)12(17,18)8-4-3-5-9(28-8)13(19,20)11(15(24,25)26)27-6-1-2-7-27/h8-11H,1-7H2
InChIKeySMKKBJZJXUPYKC-UHFFFAOYSA-N
XLogP5.12
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.29
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1,1,1,3,3-pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propan-2-yl]pyrrolidine?
The IUPAC name of 1-[1,1,1,3,3-pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propan-2-yl]pyrrolidine (CID 130427277) is 1-[1,1,1,3,3-pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propan-2-yl]pyrrolidine.
What is the SMILES notation for 1-[1,1,1,3,3-pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propan-2-yl]pyrrolidine?
The canonical SMILES for 1-[1,1,1,3,3-pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propan-2-yl]pyrrolidine is FC(C(F)(F)F)C(F)(F)C1CCCC(C(F)(F)C(N2CCCC2)C(F)(F)F)O1.
What is the InChIKey of 1-[1,1,1,3,3-pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propan-2-yl]pyrrolidine?
The InChIKey is SMKKBJZJXUPYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F11NO/c16-10(14(21,22)23)12(17,18)8-4-3-5-9(28-8)13(19,20)11(15(24,25)26)27-6-1-2-7-27/h8-11H,1-7H2.
What are the key properties of 1-[1,1,1,3,3-pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propan-2-yl]pyrrolidine?
1-[1,1,1,3,3-pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propan-2-yl]pyrrolidine has a molecular weight of 437.29 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,1,3,3-pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propan-2-yl]pyrrolidine is sourced from PubChem (CID 130427277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).