5,5,5-trifluoro-1-(3-propan-2-ylpyrrolidin-3-yl)pentan-1-one

C12H20F3NO — CID 106982199

IUPAC5,5,5-trifluoro-1-(3-propan-2-ylpyrrolidin-3-yl)pentan-1-one
SMILESCC(C)C1(C(=O)CCCC(F)(F)F)CCNC1
InChIInChI=1S/C12H20F3NO/c1-9(2)11(6-7-16-8-11)10(17)4-3-5-12(13,14)15/h9,16H,3-8H2,1-2H3
InChIKeyYOXYKGONOINBID-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.92
Rot. Bonds5

About 5,5,5-trifluoro-1-(3-propan-2-ylpyrrolidin-3-yl)pentan-1-one

5,5,5-trifluoro-1-(3-propan-2-ylpyrrolidin-3-yl)pentan-1-one (PubChem CID 106982199) has the molecular formula C12H20F3NO and a molecular weight of 251.29 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-(3-propan-2-ylpyrrolidin-3-yl)pentan-1-one.

Molecular Properties

Compound Name5,5,5-trifluoro-1-(3-propan-2-ylpyrrolidin-3-yl)pentan-1-one
PubChem CID106982199
Molecular FormulaC12H20F3NO
Molecular Weight251.29 g/mol
Exact Mass251.15
IUPAC Name5,5,5-trifluoro-1-(3-propan-2-ylpyrrolidin-3-yl)pentan-1-one
SMILESCC(C)C1(C(=O)CCCC(F)(F)F)CCNC1
InChIInChI=1S/C12H20F3NO/c1-9(2)11(6-7-16-8-11)10(17)4-3-5-12(13,14)15/h9,16H,3-8H2,1-2H3
InChIKeyYOXYKGONOINBID-UHFFFAOYSA-N
XLogP2.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-1-(3-propan-2-ylpyrrolidin-3-yl)pentan-1-one?
The IUPAC name of 5,5,5-trifluoro-1-(3-propan-2-ylpyrrolidin-3-yl)pentan-1-one (CID 106982199) is 5,5,5-trifluoro-1-(3-propan-2-ylpyrrolidin-3-yl)pentan-1-one.
What is the SMILES notation for 5,5,5-trifluoro-1-(3-propan-2-ylpyrrolidin-3-yl)pentan-1-one?
The canonical SMILES for 5,5,5-trifluoro-1-(3-propan-2-ylpyrrolidin-3-yl)pentan-1-one is CC(C)C1(C(=O)CCCC(F)(F)F)CCNC1.
What is the InChIKey of 5,5,5-trifluoro-1-(3-propan-2-ylpyrrolidin-3-yl)pentan-1-one?
The InChIKey is YOXYKGONOINBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO/c1-9(2)11(6-7-16-8-11)10(17)4-3-5-12(13,14)15/h9,16H,3-8H2,1-2H3.
What are the key properties of 5,5,5-trifluoro-1-(3-propan-2-ylpyrrolidin-3-yl)pentan-1-one?
5,5,5-trifluoro-1-(3-propan-2-ylpyrrolidin-3-yl)pentan-1-one has a molecular weight of 251.29 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-1-(3-propan-2-ylpyrrolidin-3-yl)pentan-1-one is sourced from PubChem (CID 106982199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).