1-(4,4,5,5,5-pentafluoropentan-2-yl)pyrrolidin-2-one

C9H12F5NO — CID 58908001

IUPAC1-(4,4,5,5,5-pentafluoropentan-2-yl)pyrrolidin-2-one
SMILESCC(CC(F)(F)C(F)(F)F)N1CCCC1=O
InChIInChI=1S/C9H12F5NO/c1-6(15-4-2-3-7(15)16)5-8(10,11)9(12,13)14/h6H,2-5H2,1H3
InChIKeyHADDZTINBJPYKA-UHFFFAOYSA-N
MW245.19 g/mol
LogP2.59
Rot. Bonds3

About 1-(4,4,5,5,5-pentafluoropentan-2-yl)pyrrolidin-2-one

1-(4,4,5,5,5-pentafluoropentan-2-yl)pyrrolidin-2-one (PubChem CID 58908001) has the molecular formula C9H12F5NO and a molecular weight of 245.19 g/mol. Its IUPAC name is 1-(4,4,5,5,5-pentafluoropentan-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4,4,5,5,5-pentafluoropentan-2-yl)pyrrolidin-2-one
PubChem CID58908001
Molecular FormulaC9H12F5NO
Molecular Weight245.19 g/mol
Exact Mass245.08
IUPAC Name1-(4,4,5,5,5-pentafluoropentan-2-yl)pyrrolidin-2-one
SMILESCC(CC(F)(F)C(F)(F)F)N1CCCC1=O
InChIInChI=1S/C9H12F5NO/c1-6(15-4-2-3-7(15)16)5-8(10,11)9(12,13)14/h6H,2-5H2,1H3
InChIKeyHADDZTINBJPYKA-UHFFFAOYSA-N
XLogP2.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.19
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(4,4,5,5,5-pentafluoropentan-2-yl)pyrrolidin-2-one?
The IUPAC name of 1-(4,4,5,5,5-pentafluoropentan-2-yl)pyrrolidin-2-one (CID 58908001) is 1-(4,4,5,5,5-pentafluoropentan-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 1-(4,4,5,5,5-pentafluoropentan-2-yl)pyrrolidin-2-one?
The canonical SMILES for 1-(4,4,5,5,5-pentafluoropentan-2-yl)pyrrolidin-2-one is CC(CC(F)(F)C(F)(F)F)N1CCCC1=O.
What is the InChIKey of 1-(4,4,5,5,5-pentafluoropentan-2-yl)pyrrolidin-2-one?
The InChIKey is HADDZTINBJPYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F5NO/c1-6(15-4-2-3-7(15)16)5-8(10,11)9(12,13)14/h6H,2-5H2,1H3.
What are the key properties of 1-(4,4,5,5,5-pentafluoropentan-2-yl)pyrrolidin-2-one?
1-(4,4,5,5,5-pentafluoropentan-2-yl)pyrrolidin-2-one has a molecular weight of 245.19 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,5,5,5-pentafluoropentan-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 58908001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).