5-ethyl-1,1,1-trifluoro-5-pyrrolidin-1-ylheptan-4-one

C13H22F3NO — CID 79067892

IUPAC5-ethyl-1,1,1-trifluoro-5-pyrrolidin-1-ylheptan-4-one
SMILESCCC(CC)(C(=O)CCC(F)(F)F)N1CCCC1
InChIInChI=1S/C13H22F3NO/c1-3-12(4-2,17-9-5-6-10-17)11(18)7-8-13(14,15)16/h3-10H2,1-2H3
InChIKeyGDAVTHPFOVLFSG-UHFFFAOYSA-N
MW265.32 g/mol
LogP3.55
Rot. Bonds6

About 5-ethyl-1,1,1-trifluoro-5-pyrrolidin-1-ylheptan-4-one

5-ethyl-1,1,1-trifluoro-5-pyrrolidin-1-ylheptan-4-one (PubChem CID 79067892) has the molecular formula C13H22F3NO and a molecular weight of 265.32 g/mol. Its IUPAC name is 5-ethyl-1,1,1-trifluoro-5-pyrrolidin-1-ylheptan-4-one.

Molecular Properties

Compound Name5-ethyl-1,1,1-trifluoro-5-pyrrolidin-1-ylheptan-4-one
PubChem CID79067892
Molecular FormulaC13H22F3NO
Molecular Weight265.32 g/mol
Exact Mass265.17
IUPAC Name5-ethyl-1,1,1-trifluoro-5-pyrrolidin-1-ylheptan-4-one
SMILESCCC(CC)(C(=O)CCC(F)(F)F)N1CCCC1
InChIInChI=1S/C13H22F3NO/c1-3-12(4-2,17-9-5-6-10-17)11(18)7-8-13(14,15)16/h3-10H2,1-2H3
InChIKeyGDAVTHPFOVLFSG-UHFFFAOYSA-N
XLogP3.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1,1,1-trifluoro-5-pyrrolidin-1-ylheptan-4-one?
The IUPAC name of 5-ethyl-1,1,1-trifluoro-5-pyrrolidin-1-ylheptan-4-one (CID 79067892) is 5-ethyl-1,1,1-trifluoro-5-pyrrolidin-1-ylheptan-4-one.
What is the SMILES notation for 5-ethyl-1,1,1-trifluoro-5-pyrrolidin-1-ylheptan-4-one?
The canonical SMILES for 5-ethyl-1,1,1-trifluoro-5-pyrrolidin-1-ylheptan-4-one is CCC(CC)(C(=O)CCC(F)(F)F)N1CCCC1.
What is the InChIKey of 5-ethyl-1,1,1-trifluoro-5-pyrrolidin-1-ylheptan-4-one?
The InChIKey is GDAVTHPFOVLFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO/c1-3-12(4-2,17-9-5-6-10-17)11(18)7-8-13(14,15)16/h3-10H2,1-2H3.
What are the key properties of 5-ethyl-1,1,1-trifluoro-5-pyrrolidin-1-ylheptan-4-one?
5-ethyl-1,1,1-trifluoro-5-pyrrolidin-1-ylheptan-4-one has a molecular weight of 265.32 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1,1,1-trifluoro-5-pyrrolidin-1-ylheptan-4-one is sourced from PubChem (CID 79067892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).