1-[3-(trifluoromethyl)pyrrolidin-3-yl]prop-2-en-1-one

C8H10F3NO — CID 116572825

IUPAC1-[3-(trifluoromethyl)pyrrolidin-3-yl]prop-2-en-1-one
SMILESC=CC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C8H10F3NO/c1-2-6(13)7(8(9,10)11)3-4-12-5-7/h2,12H,1,3-5H2
InChIKeyKMYGITSPQGZEAU-UHFFFAOYSA-N
MW193.17 g/mol
LogP1.28
Rot. Bonds2

About 1-[3-(trifluoromethyl)pyrrolidin-3-yl]prop-2-en-1-one

1-[3-(trifluoromethyl)pyrrolidin-3-yl]prop-2-en-1-one (PubChem CID 116572825) has the molecular formula C8H10F3NO and a molecular weight of 193.17 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)pyrrolidin-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)pyrrolidin-3-yl]prop-2-en-1-one
PubChem CID116572825
Molecular FormulaC8H10F3NO
Molecular Weight193.17 g/mol
Exact Mass193.07
IUPAC Name1-[3-(trifluoromethyl)pyrrolidin-3-yl]prop-2-en-1-one
SMILESC=CC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C8H10F3NO/c1-2-6(13)7(8(9,10)11)3-4-12-5-7/h2,12H,1,3-5H2
InChIKeyKMYGITSPQGZEAU-UHFFFAOYSA-N
XLogP1.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.17
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(Trifluoromethyl)pyrrolidin-3-yl]but-3-en-1-one
CID 116572732
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
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
1-(Pyrrolidin-3-YL)prop-2-EN-1-one
CID 45092483
1-[(3R)-pyrrolidin-3-yl]prop-2-en-1-one
CID 93503168
1-[(3S)-pyrrolidin-3-yl]prop-2-en-1-one
CID 93503169
1-(3-Propan-2-ylpyrrolidin-3-yl)prop-2-en-1-one
CID 106982119
1-(3-Methylpyrrolidin-3-yl)prop-2-en-1-one
CID 116569967

Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)pyrrolidin-3-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-(trifluoromethyl)pyrrolidin-3-yl]prop-2-en-1-one (CID 116572825) is 1-[3-(trifluoromethyl)pyrrolidin-3-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-(trifluoromethyl)pyrrolidin-3-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-(trifluoromethyl)pyrrolidin-3-yl]prop-2-en-1-one is C=CC(=O)C1(C(F)(F)F)CCNC1.
What is the InChIKey of 1-[3-(trifluoromethyl)pyrrolidin-3-yl]prop-2-en-1-one?
The InChIKey is KMYGITSPQGZEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO/c1-2-6(13)7(8(9,10)11)3-4-12-5-7/h2,12H,1,3-5H2.
What are the key properties of 1-[3-(trifluoromethyl)pyrrolidin-3-yl]prop-2-en-1-one?
1-[3-(trifluoromethyl)pyrrolidin-3-yl]prop-2-en-1-one has a molecular weight of 193.17 g/mol, XLogP of 1.28, 2 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]prop-2-en-1-one is sourced from PubChem (CID 116572825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).