1-[3-(trifluoromethyl)pyrrolidin-3-yl]octan-1-one

C13H22F3NO — CID 116572775

IUPAC1-[3-(trifluoromethyl)pyrrolidin-3-yl]octan-1-one
SMILESCCCCCCCC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C13H22F3NO/c1-2-3-4-5-6-7-11(18)12(13(14,15)16)8-9-17-10-12/h17H,2-10H2,1H3
InChIKeyGQCIFMRABLRNRD-UHFFFAOYSA-N
MW265.32 g/mol
LogP3.46
Rot. Bonds7

About 1-[3-(trifluoromethyl)pyrrolidin-3-yl]octan-1-one

1-[3-(trifluoromethyl)pyrrolidin-3-yl]octan-1-one (PubChem CID 116572775) has the molecular formula C13H22F3NO and a molecular weight of 265.32 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)pyrrolidin-3-yl]octan-1-one.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)pyrrolidin-3-yl]octan-1-one
PubChem CID116572775
Molecular FormulaC13H22F3NO
Molecular Weight265.32 g/mol
Exact Mass265.17
IUPAC Name1-[3-(trifluoromethyl)pyrrolidin-3-yl]octan-1-one
SMILESCCCCCCCC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C13H22F3NO/c1-2-3-4-5-6-7-11(18)12(13(14,15)16)8-9-17-10-12/h17H,2-10H2,1H3
InChIKeyGQCIFMRABLRNRD-UHFFFAOYSA-N
XLogP3.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(3R,5S)-5-(2,2-dimethylpropyl)pyrrolidin-3-yl]-1,1,1-trifluoropropan-2-one
CID 148474914
1-[(7S)-7-fluoro-5-azaspiro[3.4]octan-7-yl]ethanone
CID 177059344
1-[(3S)-3-fluoro-5,5-dimethylpyrrolidin-3-yl]propan-1-one
CID 177059634
1-[(3S)-3-fluoro-1-azaspiro[4.4]nonan-3-yl]ethanone
CID 177059672
(2S,3aS,8aS)-3a-methyl-2-(trifluoromethyl)-1,2,3,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one
CID 82017421
4,4,4-Trifluoro-1-(3-propan-2-ylpyrrolidin-3-yl)butan-1-one
CID 106982094
5,5,5-Trifluoro-1-(3-propan-2-ylpyrrolidin-3-yl)pentan-1-one
CID 106982199
1-[3-(Trifluoromethyl)pyrrolidin-3-yl]oct-7-en-1-one
CID 107010873
2-Methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]pentan-1-one
CID 107890030
5,5,5-Trifluoro-1-(4-propylpiperidin-4-yl)pentan-1-one
CID 113537886
(2-Ethylcyclohexyl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 113538314
2-Cyclohexyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone
CID 113538333

Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)pyrrolidin-3-yl]octan-1-one?
The IUPAC name of 1-[3-(trifluoromethyl)pyrrolidin-3-yl]octan-1-one (CID 116572775) is 1-[3-(trifluoromethyl)pyrrolidin-3-yl]octan-1-one.
What is the SMILES notation for 1-[3-(trifluoromethyl)pyrrolidin-3-yl]octan-1-one?
The canonical SMILES for 1-[3-(trifluoromethyl)pyrrolidin-3-yl]octan-1-one is CCCCCCCC(=O)C1(C(F)(F)F)CCNC1.
What is the InChIKey of 1-[3-(trifluoromethyl)pyrrolidin-3-yl]octan-1-one?
The InChIKey is GQCIFMRABLRNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO/c1-2-3-4-5-6-7-11(18)12(13(14,15)16)8-9-17-10-12/h17H,2-10H2,1H3.
What are the key properties of 1-[3-(trifluoromethyl)pyrrolidin-3-yl]octan-1-one?
1-[3-(trifluoromethyl)pyrrolidin-3-yl]octan-1-one has a molecular weight of 265.32 g/mol, XLogP of 3.46, 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]octan-1-one is sourced from PubChem (CID 116572775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).