1-(2,5-dimethylpyrrolidin-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one

C10H12F7NO — CID 549235

IUPAC1-(2,5-dimethylpyrrolidin-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
SMILESCC1CCC(C)N1C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H12F7NO/c1-5-3-4-6(2)18(5)7(19)8(11,12)9(13,14)10(15,16)17/h5-6H,3-4H2,1-2H3
InChIKeyJCJIFCVKFAUFEL-UHFFFAOYSA-N
MW295.20 g/mol
LogP3.22
Rot. Bonds2

About 1-(2,5-dimethylpyrrolidin-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one

1-(2,5-dimethylpyrrolidin-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one (PubChem CID 549235) has the molecular formula C10H12F7NO and a molecular weight of 295.20 g/mol. Its IUPAC name is 1-(2,5-dimethylpyrrolidin-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one.

Molecular Properties

Compound Name1-(2,5-dimethylpyrrolidin-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
PubChem CID549235
Molecular FormulaC10H12F7NO
Molecular Weight295.20 g/mol
Exact Mass295.08
IUPAC Name1-(2,5-dimethylpyrrolidin-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
SMILESCC1CCC(C)N1C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H12F7NO/c1-5-3-4-6(2)18(5)7(19)8(11,12)9(13,14)10(15,16)17/h5-6H,3-4H2,1-2H3
InChIKeyJCJIFCVKFAUFEL-UHFFFAOYSA-N
XLogP3.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.20
LogP ≤ 53.22
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-(2,5-dimethylpyrrolidin-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one?
The IUPAC name of 1-(2,5-dimethylpyrrolidin-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one (CID 549235) is 1-(2,5-dimethylpyrrolidin-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one.
What is the SMILES notation for 1-(2,5-dimethylpyrrolidin-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one?
The canonical SMILES for 1-(2,5-dimethylpyrrolidin-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one is CC1CCC(C)N1C(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(2,5-dimethylpyrrolidin-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one?
The InChIKey is JCJIFCVKFAUFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F7NO/c1-5-3-4-6(2)18(5)7(19)8(11,12)9(13,14)10(15,16)17/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-(2,5-dimethylpyrrolidin-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one?
1-(2,5-dimethylpyrrolidin-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one has a molecular weight of 295.20 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylpyrrolidin-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one is sourced from PubChem (CID 549235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).