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

C9H12F3NO — CID 116572732

IUPAC1-[3-(trifluoromethyl)pyrrolidin-3-yl]but-3-en-1-one
SMILESC=CCC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C9H12F3NO/c1-2-3-7(14)8(9(10,11)12)4-5-13-6-8/h2,13H,1,3-6H2
InChIKeyMVZOJIPNPWZZDP-UHFFFAOYSA-N
MW207.19 g/mol
LogP1.67
Rot. Bonds3

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

1-[3-(trifluoromethyl)pyrrolidin-3-yl]but-3-en-1-one (PubChem CID 116572732) has the molecular formula C9H12F3NO and a molecular weight of 207.19 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)pyrrolidin-3-yl]but-3-en-1-one.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)pyrrolidin-3-yl]but-3-en-1-one
PubChem CID116572732
Molecular FormulaC9H12F3NO
Molecular Weight207.19 g/mol
Exact Mass207.09
IUPAC Name1-[3-(trifluoromethyl)pyrrolidin-3-yl]but-3-en-1-one
SMILESC=CCC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C9H12F3NO/c1-2-3-7(14)8(9(10,11)12)4-5-13-6-8/h2,13H,1,3-6H2
InChIKeyMVZOJIPNPWZZDP-UHFFFAOYSA-N
XLogP1.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.67
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
1-[3-(Trifluoromethyl)pyrrolidin-3-yl]pent-4-en-1-one
CID 116572787
1-[3-(Trifluoromethyl)pyrrolidin-3-yl]prop-2-en-1-one
CID 116572825
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-3-en-1-one
CID 116572922
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
1-Pyrrolidin-3-yl-2-(trifluoromethyl)prop-2-en-1-one
CID 130565000
1-(4,4-Difluoropyrrolidin-3-yl)prop-2-en-1-one
CID 165468707
(5S)-3,3-bis(prop-2-enyl)-5-(trifluoromethyl)pyrrolidin-2-one
CID 174836996

Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)pyrrolidin-3-yl]but-3-en-1-one?
The IUPAC name of 1-[3-(trifluoromethyl)pyrrolidin-3-yl]but-3-en-1-one (CID 116572732) is 1-[3-(trifluoromethyl)pyrrolidin-3-yl]but-3-en-1-one.
What is the SMILES notation for 1-[3-(trifluoromethyl)pyrrolidin-3-yl]but-3-en-1-one?
The canonical SMILES for 1-[3-(trifluoromethyl)pyrrolidin-3-yl]but-3-en-1-one is C=CCC(=O)C1(C(F)(F)F)CCNC1.
What is the InChIKey of 1-[3-(trifluoromethyl)pyrrolidin-3-yl]but-3-en-1-one?
The InChIKey is MVZOJIPNPWZZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO/c1-2-3-7(14)8(9(10,11)12)4-5-13-6-8/h2,13H,1,3-6H2.
What are the key properties of 1-[3-(trifluoromethyl)pyrrolidin-3-yl]but-3-en-1-one?
1-[3-(trifluoromethyl)pyrrolidin-3-yl]but-3-en-1-one has a molecular weight of 207.19 g/mol, XLogP of 1.67, 3 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]but-3-en-1-one is sourced from PubChem (CID 116572732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).