3,3,4,4,5,5,5-heptafluoro-1-pyrrolidin-1-yl-2-(trifluoromethyl)pentan-1-one

C10H9F10NO — CID 13196950

IUPAC3,3,4,4,5,5,5-heptafluoro-1-pyrrolidin-1-yl-2-(trifluoromethyl)pentan-1-one
SMILESO=C(C(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F)N1CCCC1
InChIInChI=1S/C10H9F10NO/c11-7(12,9(16,17)10(18,19)20)5(8(13,14)15)6(22)21-3-1-2-4-21/h5H,1-4H2
InChIKeyCKSNUONHAYYEEM-UHFFFAOYSA-N
MW349.17 g/mol
LogP3.62
Rot. Bonds3

About 3,3,4,4,5,5,5-heptafluoro-1-pyrrolidin-1-yl-2-(trifluoromethyl)pentan-1-one

3,3,4,4,5,5,5-heptafluoro-1-pyrrolidin-1-yl-2-(trifluoromethyl)pentan-1-one (PubChem CID 13196950) has the molecular formula C10H9F10NO and a molecular weight of 349.17 g/mol. Its IUPAC name is 3,3,4,4,5,5,5-heptafluoro-1-pyrrolidin-1-yl-2-(trifluoromethyl)pentan-1-one.

Molecular Properties

Compound Name3,3,4,4,5,5,5-heptafluoro-1-pyrrolidin-1-yl-2-(trifluoromethyl)pentan-1-one
PubChem CID13196950
Molecular FormulaC10H9F10NO
Molecular Weight349.17 g/mol
Exact Mass349.05
IUPAC Name3,3,4,4,5,5,5-heptafluoro-1-pyrrolidin-1-yl-2-(trifluoromethyl)pentan-1-one
SMILESO=C(C(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F)N1CCCC1
InChIInChI=1S/C10H9F10NO/c11-7(12,9(16,17)10(18,19)20)5(8(13,14)15)6(22)21-3-1-2-4-21/h5H,1-4H2
InChIKeyCKSNUONHAYYEEM-UHFFFAOYSA-N
XLogP3.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 53.62
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 3,3,4,4,5,5,5-heptafluoro-1-pyrrolidin-1-yl-2-(trifluoromethyl)pentan-1-one?
The IUPAC name of 3,3,4,4,5,5,5-heptafluoro-1-pyrrolidin-1-yl-2-(trifluoromethyl)pentan-1-one (CID 13196950) is 3,3,4,4,5,5,5-heptafluoro-1-pyrrolidin-1-yl-2-(trifluoromethyl)pentan-1-one.
What is the SMILES notation for 3,3,4,4,5,5,5-heptafluoro-1-pyrrolidin-1-yl-2-(trifluoromethyl)pentan-1-one?
The canonical SMILES for 3,3,4,4,5,5,5-heptafluoro-1-pyrrolidin-1-yl-2-(trifluoromethyl)pentan-1-one is O=C(C(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F)N1CCCC1.
What is the InChIKey of 3,3,4,4,5,5,5-heptafluoro-1-pyrrolidin-1-yl-2-(trifluoromethyl)pentan-1-one?
The InChIKey is CKSNUONHAYYEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F10NO/c11-7(12,9(16,17)10(18,19)20)5(8(13,14)15)6(22)21-3-1-2-4-21/h5H,1-4H2.
What are the key properties of 3,3,4,4,5,5,5-heptafluoro-1-pyrrolidin-1-yl-2-(trifluoromethyl)pentan-1-one?
3,3,4,4,5,5,5-heptafluoro-1-pyrrolidin-1-yl-2-(trifluoromethyl)pentan-1-one has a molecular weight of 349.17 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,5-heptafluoro-1-pyrrolidin-1-yl-2-(trifluoromethyl)pentan-1-one is sourced from PubChem (CID 13196950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).