1-[3-(trifluoromethyl)pyrrolidin-3-yl]oct-7-en-1-one

C13H20F3NO — CID 107010873

IUPAC1-[3-(trifluoromethyl)pyrrolidin-3-yl]oct-7-en-1-one
SMILESC=CCCCCCC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C13H20F3NO/c1-2-3-4-5-6-7-11(18)12(13(14,15)16)8-9-17-10-12/h2,17H,1,3-10H2
InChIKeyXSXPISYCSCFROL-UHFFFAOYSA-N
MW263.30 g/mol
LogP3.23
Rot. Bonds7

About 1-[3-(trifluoromethyl)pyrrolidin-3-yl]oct-7-en-1-one

1-[3-(trifluoromethyl)pyrrolidin-3-yl]oct-7-en-1-one (PubChem CID 107010873) has the molecular formula C13H20F3NO and a molecular weight of 263.30 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)pyrrolidin-3-yl]oct-7-en-1-one.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)pyrrolidin-3-yl]oct-7-en-1-one
PubChem CID107010873
Molecular FormulaC13H20F3NO
Molecular Weight263.30 g/mol
Exact Mass263.15
IUPAC Name1-[3-(trifluoromethyl)pyrrolidin-3-yl]oct-7-en-1-one
SMILESC=CCCCCCC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C13H20F3NO/c1-2-3-4-5-6-7-11(18)12(13(14,15)16)8-9-17-10-12/h2,17H,1,3-10H2
InChIKeyXSXPISYCSCFROL-UHFFFAOYSA-N
XLogP3.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[3-(trifluoromethyl)pyrrolidin-3-yl]oct-7-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cycloocten-1-yl-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 106655347
Cyclohexen-1-yl-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 106655348
Cyclohepten-1-yl-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 106655349
4-Methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]pent-4-en-1-one
CID 114477942
1-[3-(Trifluoromethyl)pyrrolidin-3-yl]but-3-en-1-one
CID 116572732
1-[3-(Trifluoromethyl)pyrrolidin-3-yl]decan-1-one
CID 116572734
1-[3-(Trifluoromethyl)pyrrolidin-3-yl]nonan-1-one
CID 116572735
1-[3-(Trifluoromethyl)pyrrolidin-3-yl]octan-1-one
CID 116572775
1-[3-(Trifluoromethyl)pyrrolidin-3-yl]pent-4-en-1-one
CID 116572787
1-[3-(Trifluoromethyl)pyrrolidin-3-yl]heptan-1-one
CID 116572874
1-[3-(Trifluoromethyl)pyrrolidin-3-yl]hex-5-en-1-one
CID 116572887
3-Methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]but-3-en-1-one
CID 116572922

Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)pyrrolidin-3-yl]oct-7-en-1-one?
The IUPAC name of 1-[3-(trifluoromethyl)pyrrolidin-3-yl]oct-7-en-1-one (CID 107010873) is 1-[3-(trifluoromethyl)pyrrolidin-3-yl]oct-7-en-1-one.
What is the SMILES notation for 1-[3-(trifluoromethyl)pyrrolidin-3-yl]oct-7-en-1-one?
The canonical SMILES for 1-[3-(trifluoromethyl)pyrrolidin-3-yl]oct-7-en-1-one is C=CCCCCCC(=O)C1(C(F)(F)F)CCNC1.
What is the InChIKey of 1-[3-(trifluoromethyl)pyrrolidin-3-yl]oct-7-en-1-one?
The InChIKey is XSXPISYCSCFROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO/c1-2-3-4-5-6-7-11(18)12(13(14,15)16)8-9-17-10-12/h2,17H,1,3-10H2.
What are the key properties of 1-[3-(trifluoromethyl)pyrrolidin-3-yl]oct-7-en-1-one?
1-[3-(trifluoromethyl)pyrrolidin-3-yl]oct-7-en-1-one has a molecular weight of 263.30 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)pyrrolidin-3-yl]oct-7-en-1-one is sourced from PubChem (CID 107010873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).