2,2,3,3,3-pentafluoro-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one

C9H12F5NO2 — CID 114038204

IUPAC2,2,3,3,3-pentafluoro-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESCOCC1CCN(C(=O)C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C9H12F5NO2/c1-17-5-6-2-3-15(4-6)7(16)8(10,11)9(12,13)14/h6H,2-5H2,1H3
InChIKeyXKZNBYTVXPQDKT-UHFFFAOYSA-N
MW261.19 g/mol
LogP1.68
Rot. Bonds3

About 2,2,3,3,3-pentafluoro-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one

2,2,3,3,3-pentafluoro-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 114038204) has the molecular formula C9H12F5NO2 and a molecular weight of 261.19 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoro-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoro-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID114038204
Molecular FormulaC9H12F5NO2
Molecular Weight261.19 g/mol
Exact Mass261.08
IUPAC Name2,2,3,3,3-pentafluoro-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESCOCC1CCN(C(=O)C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C9H12F5NO2/c1-17-5-6-2-3-15(4-6)7(16)8(10,11)9(12,13)14/h6H,2-5H2,1H3
InChIKeyXKZNBYTVXPQDKT-UHFFFAOYSA-N
XLogP1.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.19
LogP ≤ 51.68
H-Bond Donors ≤ 50
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 2,2,3,3,3-pentafluoro-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2,2,3,3,3-pentafluoro-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one (CID 114038204) is 2,2,3,3,3-pentafluoro-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2,2,3,3,3-pentafluoro-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2,2,3,3,3-pentafluoro-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one is COCC1CCN(C(=O)C(F)(F)C(F)(F)F)C1.
What is the InChIKey of 2,2,3,3,3-pentafluoro-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is XKZNBYTVXPQDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F5NO2/c1-17-5-6-2-3-15(4-6)7(16)8(10,11)9(12,13)14/h6H,2-5H2,1H3.
What are the key properties of 2,2,3,3,3-pentafluoro-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one?
2,2,3,3,3-pentafluoro-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 261.19 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoro-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 114038204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).