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

C8H10F3NO — CID 130565000

IUPAC1-pyrrolidin-3-yl-2-(trifluoromethyl)prop-2-en-1-one
SMILESC=C(C(=O)C1CCNC1)C(F)(F)F
InChIInChI=1S/C8H10F3NO/c1-5(8(9,10)11)7(13)6-2-3-12-4-6/h6,12H,1-4H2
InChIKeyTUZZPLTVEMMFQT-UHFFFAOYSA-N
MW193.17 g/mol
LogP1.28
Rot. Bonds2

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

1-pyrrolidin-3-yl-2-(trifluoromethyl)prop-2-en-1-one (PubChem CID 130565000) has the molecular formula C8H10F3NO and a molecular weight of 193.17 g/mol. Its IUPAC name is 1-pyrrolidin-3-yl-2-(trifluoromethyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-pyrrolidin-3-yl-2-(trifluoromethyl)prop-2-en-1-one
PubChem CID130565000
Molecular FormulaC8H10F3NO
Molecular Weight193.17 g/mol
Exact Mass193.07
IUPAC Name1-pyrrolidin-3-yl-2-(trifluoromethyl)prop-2-en-1-one
SMILESC=C(C(=O)C1CCNC1)C(F)(F)F
InChIInChI=1S/C8H10F3NO/c1-5(8(9,10)11)7(13)6-2-3-12-4-6/h6,12H,1-4H2
InChIKeyTUZZPLTVEMMFQT-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]prop-2-en-1-one
CID 116572825
2-Methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]prop-2-en-1-one
CID 116572826
3-Methyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]but-3-en-1-one
CID 116572922
1-Piperidin-4-yl-2-(trifluoromethyl)prop-2-en-1-one
CID 130564987
1-(2-Methylpyrrolidin-3-yl)-2-(trifluoromethyl)prop-2-en-1-one
CID 130565016
1-(4,4-Difluoropyrrolidin-3-yl)prop-2-en-1-one
CID 165468707
2-Methyl-1-(pyrrolidin-3-yl)prop-2-en-1-one
CID 116568293
3-Methyl-1-pyrrolidin-3-ylbut-3-en-1-one
CID 116568395
2-Methyl-1-(3-methylpyrrolidin-3-yl)prop-2-en-1-one
CID 116569968
2-Methyl-1-(4-methylpyrrolidin-3-yl)prop-2-en-1-one
CID 116572528
2-Methyl-1-(2-methylpyrrolidin-3-yl)prop-2-en-1-one
CID 116592079

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-3-yl-2-(trifluoromethyl)prop-2-en-1-one?
The IUPAC name of 1-pyrrolidin-3-yl-2-(trifluoromethyl)prop-2-en-1-one (CID 130565000) is 1-pyrrolidin-3-yl-2-(trifluoromethyl)prop-2-en-1-one.
What is the SMILES notation for 1-pyrrolidin-3-yl-2-(trifluoromethyl)prop-2-en-1-one?
The canonical SMILES for 1-pyrrolidin-3-yl-2-(trifluoromethyl)prop-2-en-1-one is C=C(C(=O)C1CCNC1)C(F)(F)F.
What is the InChIKey of 1-pyrrolidin-3-yl-2-(trifluoromethyl)prop-2-en-1-one?
The InChIKey is TUZZPLTVEMMFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO/c1-5(8(9,10)11)7(13)6-2-3-12-4-6/h6,12H,1-4H2.
What are the key properties of 1-pyrrolidin-3-yl-2-(trifluoromethyl)prop-2-en-1-one?
1-pyrrolidin-3-yl-2-(trifluoromethyl)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-pyrrolidin-3-yl-2-(trifluoromethyl)prop-2-en-1-one is sourced from PubChem (CID 130565000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).