5,5-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]hex-3-yn-1-one

C13H18F3NO — CID 114190501

IUPAC5,5-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]hex-3-yn-1-one
SMILESCC(C)(C)C#CCC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C13H18F3NO/c1-11(2,3)6-4-5-10(18)12(13(14,15)16)7-8-17-9-12/h17H,5,7-9H2,1-3H3
InChIKeyTUMAAPHDDCSPSG-UHFFFAOYSA-N
MW261.29 g/mol
LogP2.54
Rot. Bonds2

About 5,5-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]hex-3-yn-1-one

5,5-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]hex-3-yn-1-one (PubChem CID 114190501) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is 5,5-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]hex-3-yn-1-one.

Molecular Properties

Compound Name5,5-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]hex-3-yn-1-one
PubChem CID114190501
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name5,5-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]hex-3-yn-1-one
SMILESCC(C)(C)C#CCC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C13H18F3NO/c1-11(2,3)6-4-5-10(18)12(13(14,15)16)7-8-17-9-12/h17H,5,7-9H2,1-3H3
InChIKeyTUMAAPHDDCSPSG-UHFFFAOYSA-N
XLogP2.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-3-fluoro-5,5-dimethylpyrrolidin-3-yl]prop-2-yn-1-one
CID 177059523
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
2-Methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]pentan-1-one
CID 107890030
3,5-Dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]hexan-1-one
CID 114201585
5,5-Dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]hexan-1-one
CID 114210732
5,5,5-Trifluoro-1-(3-methylpyrrolidin-3-yl)pentan-1-one
CID 116570055
4,4,4-Trifluoro-1-(3-methylpyrrolidin-3-yl)butan-1-one
CID 116570113
1-(3-Ethylpyrrolidin-3-yl)-5,5,5-trifluoropentan-1-one
CID 116570361
1-(3-Ethylpyrrolidin-3-yl)-4,4,4-trifluorobutan-1-one
CID 116570419
5,5,5-Trifluoro-1-(3-propylpyrrolidin-3-yl)pentan-1-one
CID 116570643
4,4,4-Trifluoro-1-(3-propylpyrrolidin-3-yl)butan-1-one
CID 116570691

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]hex-3-yn-1-one?
The IUPAC name of 5,5-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]hex-3-yn-1-one (CID 114190501) is 5,5-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]hex-3-yn-1-one.
What is the SMILES notation for 5,5-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]hex-3-yn-1-one?
The canonical SMILES for 5,5-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]hex-3-yn-1-one is CC(C)(C)C#CCC(=O)C1(C(F)(F)F)CCNC1.
What is the InChIKey of 5,5-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]hex-3-yn-1-one?
The InChIKey is TUMAAPHDDCSPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-11(2,3)6-4-5-10(18)12(13(14,15)16)7-8-17-9-12/h17H,5,7-9H2,1-3H3.
What are the key properties of 5,5-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]hex-3-yn-1-one?
5,5-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]hex-3-yn-1-one has a molecular weight of 261.29 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]hex-3-yn-1-one is sourced from PubChem (CID 114190501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).