1-[4-methyl-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]prop-2-en-1-one

C10H14F3NO — CID 155725267

IUPAC1-[4-methyl-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(C)CC1CC(F)(F)F
InChIInChI=1S/C10H14F3NO/c1-3-9(15)14-6-7(2)4-8(14)5-10(11,12)13/h3,7-8H,1,4-6H2,2H3
InChIKeySKORRSUNGAIYQA-UHFFFAOYSA-N
MW221.22 g/mol
LogP2.36
Rot. Bonds2

About 1-[4-methyl-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]prop-2-en-1-one

1-[4-methyl-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 155725267) has the molecular formula C10H14F3NO and a molecular weight of 221.22 g/mol. Its IUPAC name is 1-[4-methyl-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-methyl-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID155725267
Molecular FormulaC10H14F3NO
Molecular Weight221.22 g/mol
Exact Mass221.10
IUPAC Name1-[4-methyl-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(C)CC1CC(F)(F)F
InChIInChI=1S/C10H14F3NO/c1-3-9(15)14-6-7(2)4-8(14)5-10(11,12)13/h3,7-8H,1,4-6H2,2H3
InChIKeySKORRSUNGAIYQA-UHFFFAOYSA-N
XLogP2.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluorohexyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 20727662
N-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-yl)-N-propylprop-2-enamide
CID 21020707
N-methyl-N-(4,4,5,5,6,6,7,7,7-nonafluoro-3-methylheptyl)prop-2-enamide
CID 58602100
1-[2-Ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 58868301
1-[1-Ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrolidin-1-ium-1-yl]prop-2-en-1-one
CID 59018776
1-[1-Methyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrolidin-1-ium-1-yl]prop-2-en-1-one
CID 59018778
1-[(2S)-2-ethyl-4,4-difluoropyrrolidin-1-yl]prop-2-en-1-one
CID 130426743
1-[(2R)-2-ethyl-4,4-difluoropyrrolidin-1-yl]prop-2-en-1-one
CID 130426744
1-[(2S)-4,4-difluoro-2-prop-1-en-2-ylpyrrolidin-1-yl]prop-2-en-1-one
CID 130426745
1-[4,4-Difluoro-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 130426746
1-(2-Ethyl-4,4-difluoropyrrolidin-1-yl)prop-2-en-1-one
CID 130426854
1-(4,4-Difluoro-2-propylpyrrolidin-1-yl)prop-2-en-1-one
CID 130426858

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-methyl-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 155725267) is 1-[4-methyl-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-methyl-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-methyl-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(C)CC1CC(F)(F)F.
What is the InChIKey of 1-[4-methyl-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is SKORRSUNGAIYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO/c1-3-9(15)14-6-7(2)4-8(14)5-10(11,12)13/h3,7-8H,1,4-6H2,2H3.
What are the key properties of 1-[4-methyl-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]prop-2-en-1-one?
1-[4-methyl-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 221.22 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155725267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).