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

C10H14F3NO — CID 116572922

IUPAC3-methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]but-3-en-1-one
SMILESC=C(C)CC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C10H14F3NO/c1-7(2)5-8(15)9(10(11,12)13)3-4-14-6-9/h14H,1,3-6H2,2H3
InChIKeyUFRXOFDEXSYZKB-UHFFFAOYSA-N
MW221.22 g/mol
LogP2.06
Rot. Bonds3

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

3-methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]but-3-en-1-one (PubChem CID 116572922) has the molecular formula C10H14F3NO and a molecular weight of 221.22 g/mol. Its IUPAC name is 3-methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]but-3-en-1-one.

Molecular Properties

Compound Name3-methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]but-3-en-1-one
PubChem CID116572922
Molecular FormulaC10H14F3NO
Molecular Weight221.22 g/mol
Exact Mass221.10
IUPAC Name3-methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]but-3-en-1-one
SMILESC=C(C)CC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C10H14F3NO/c1-7(2)5-8(15)9(10(11,12)13)3-4-14-6-9/h14H,1,3-6H2,2H3
InChIKeyUFRXOFDEXSYZKB-UHFFFAOYSA-N
XLogP2.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 52.06
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

1-[3-(Trifluoromethyl)pyrrolidin-3-yl]oct-7-en-1-one
CID 107010873
4-Methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]pent-4-en-1-one
CID 114477942
4,4,4-Trifluoro-1-(3-methylpyrrolidin-3-yl)butan-1-one
CID 116570113
1-(3-Ethylpyrrolidin-3-yl)-4,4,4-trifluorobutan-1-one
CID 116570419
1-[3-(Trifluoromethyl)pyrrolidin-3-yl]but-3-en-1-one
CID 116572732
1-[3-(Trifluoromethyl)pyrrolidin-3-yl]propan-1-one
CID 116572737
1-[3-(Trifluoromethyl)pyrrolidin-3-yl]butan-1-one
CID 116572773
1-[3-(Trifluoromethyl)pyrrolidin-3-yl]pent-4-en-1-one
CID 116572787
2-Methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]prop-2-en-1-one
CID 116572826
1-[3-(Trifluoromethyl)pyrrolidin-3-yl]hex-5-en-1-one
CID 116572887
3-Methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]but-2-en-1-one
CID 116572981
3-Methylidene-1-[3-(trifluoromethyl)pyrrolidin-3-yl]pentan-1-one
CID 116572982

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]but-3-en-1-one?
The IUPAC name of 3-methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]but-3-en-1-one (CID 116572922) is 3-methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]but-3-en-1-one.
What is the SMILES notation for 3-methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]but-3-en-1-one?
The canonical SMILES for 3-methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]but-3-en-1-one is C=C(C)CC(=O)C1(C(F)(F)F)CCNC1.
What is the InChIKey of 3-methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]but-3-en-1-one?
The InChIKey is UFRXOFDEXSYZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO/c1-7(2)5-8(15)9(10(11,12)13)3-4-14-6-9/h14H,1,3-6H2,2H3.
What are the key properties of 3-methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]but-3-en-1-one?
3-methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]but-3-en-1-one has a molecular weight of 221.22 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]but-3-en-1-one is sourced from PubChem (CID 116572922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).