4-methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]pent-4-en-1-one

C11H16F3NO — CID 114477942

IUPAC4-methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]pent-4-en-1-one
SMILESC=C(C)CCC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C11H16F3NO/c1-8(2)3-4-9(16)10(11(12,13)14)5-6-15-7-10/h15H,1,3-7H2,2H3
InChIKeyHIGATFLPOHLECD-UHFFFAOYSA-N
MW235.25 g/mol
LogP2.45
Rot. Bonds4

About 4-methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]pent-4-en-1-one

4-methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]pent-4-en-1-one (PubChem CID 114477942) has the molecular formula C11H16F3NO and a molecular weight of 235.25 g/mol. Its IUPAC name is 4-methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]pent-4-en-1-one.

Molecular Properties

Compound Name4-methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]pent-4-en-1-one
PubChem CID114477942
Molecular FormulaC11H16F3NO
Molecular Weight235.25 g/mol
Exact Mass235.12
IUPAC Name4-methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]pent-4-en-1-one
SMILESC=C(C)CCC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C11H16F3NO/c1-8(2)3-4-9(16)10(11(12,13)14)5-6-15-7-10/h15H,1,3-7H2,2H3
InChIKeyHIGATFLPOHLECD-UHFFFAOYSA-N
XLogP2.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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
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
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
1-(3-Ethylpyrrolidin-3-yl)-5,5,5-trifluoropentan-1-one
CID 116570361
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 4-methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]pent-4-en-1-one?
The IUPAC name of 4-methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]pent-4-en-1-one (CID 114477942) is 4-methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]pent-4-en-1-one.
What is the SMILES notation for 4-methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]pent-4-en-1-one?
The canonical SMILES for 4-methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]pent-4-en-1-one is C=C(C)CCC(=O)C1(C(F)(F)F)CCNC1.
What is the InChIKey of 4-methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]pent-4-en-1-one?
The InChIKey is HIGATFLPOHLECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO/c1-8(2)3-4-9(16)10(11(12,13)14)5-6-15-7-10/h15H,1,3-7H2,2H3.
What are the key properties of 4-methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]pent-4-en-1-one?
4-methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]pent-4-en-1-one has a molecular weight of 235.25 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]pent-4-en-1-one is sourced from PubChem (CID 114477942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).