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

C9H12F3NO — CID 130565016

IUPAC1-(2-methylpyrrolidin-3-yl)-2-(trifluoromethyl)prop-2-en-1-one
SMILESC=C(C(=O)C1CCNC1C)C(F)(F)F
InChIInChI=1S/C9H12F3NO/c1-5(9(10,11)12)8(14)7-3-4-13-6(7)2/h6-7,13H,1,3-4H2,2H3
InChIKeyCUPKFDJCQKPOQU-UHFFFAOYSA-N
MW207.19 g/mol
LogP1.67
Rot. Bonds2

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

1-(2-methylpyrrolidin-3-yl)-2-(trifluoromethyl)prop-2-en-1-one (PubChem CID 130565016) has the molecular formula C9H12F3NO and a molecular weight of 207.19 g/mol. Its IUPAC name is 1-(2-methylpyrrolidin-3-yl)-2-(trifluoromethyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2-methylpyrrolidin-3-yl)-2-(trifluoromethyl)prop-2-en-1-one
PubChem CID130565016
Molecular FormulaC9H12F3NO
Molecular Weight207.19 g/mol
Exact Mass207.09
IUPAC Name1-(2-methylpyrrolidin-3-yl)-2-(trifluoromethyl)prop-2-en-1-one
SMILESC=C(C(=O)C1CCNC1C)C(F)(F)F
InChIInChI=1S/C9H12F3NO/c1-5(9(10,11)12)8(14)7-3-4-13-6(7)2/h6-7,13H,1,3-4H2,2H3
InChIKeyCUPKFDJCQKPOQU-UHFFFAOYSA-N
XLogP1.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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-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-(2-Prop-1-en-2-ylpyrrolidin-3-yl)ethanone
CID 59027806
2-Methyl-1-(pyrrolidin-3-yl)prop-2-en-1-one
CID 116568293
2-Methyl-1-(4-methylpyrrolidin-3-yl)prop-2-en-1-one
CID 116572528
1-(2-Methylpyrrolidin-3-yl)prop-2-en-1-one
CID 116592078
2-Methyl-1-(2-methylpyrrolidin-3-yl)prop-2-en-1-one
CID 116592079
3-Methyl-1-(2-methylpyrrolidin-3-yl)but-3-en-1-one
CID 116592197
2-methyl-1-[(3R)-pyrrolidin-3-yl]prop-2-en-1-one
CID 165464726
1-(2-Ethylpyrrolidin-3-yl)prop-2-en-1-one
CID 165785330

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpyrrolidin-3-yl)-2-(trifluoromethyl)prop-2-en-1-one?
The IUPAC name of 1-(2-methylpyrrolidin-3-yl)-2-(trifluoromethyl)prop-2-en-1-one (CID 130565016) is 1-(2-methylpyrrolidin-3-yl)-2-(trifluoromethyl)prop-2-en-1-one.
What is the SMILES notation for 1-(2-methylpyrrolidin-3-yl)-2-(trifluoromethyl)prop-2-en-1-one?
The canonical SMILES for 1-(2-methylpyrrolidin-3-yl)-2-(trifluoromethyl)prop-2-en-1-one is C=C(C(=O)C1CCNC1C)C(F)(F)F.
What is the InChIKey of 1-(2-methylpyrrolidin-3-yl)-2-(trifluoromethyl)prop-2-en-1-one?
The InChIKey is CUPKFDJCQKPOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO/c1-5(9(10,11)12)8(14)7-3-4-13-6(7)2/h6-7,13H,1,3-4H2,2H3.
What are the key properties of 1-(2-methylpyrrolidin-3-yl)-2-(trifluoromethyl)prop-2-en-1-one?
1-(2-methylpyrrolidin-3-yl)-2-(trifluoromethyl)prop-2-en-1-one has a molecular weight of 207.19 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpyrrolidin-3-yl)-2-(trifluoromethyl)prop-2-en-1-one is sourced from PubChem (CID 130565016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).