1-(4,4-difluoro-2-propylpyrrolidin-1-yl)prop-2-en-1-one

C10H15F2NO — CID 130426858

IUPAC1-(4,4-difluoro-2-propylpyrrolidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CC(F)(F)CC1CCC
InChIInChI=1S/C10H15F2NO/c1-3-5-8-6-10(11,12)7-13(8)9(14)4-2/h4,8H,2-3,5-7H2,1H3
InChIKeyMLLWAUYWCFYHOU-UHFFFAOYSA-N
MW203.23 g/mol
LogP2.21
Rot. Bonds3

About 1-(4,4-difluoro-2-propylpyrrolidin-1-yl)prop-2-en-1-one

1-(4,4-difluoro-2-propylpyrrolidin-1-yl)prop-2-en-1-one (PubChem CID 130426858) has the molecular formula C10H15F2NO and a molecular weight of 203.23 g/mol. Its IUPAC name is 1-(4,4-difluoro-2-propylpyrrolidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4,4-difluoro-2-propylpyrrolidin-1-yl)prop-2-en-1-one
PubChem CID130426858
Molecular FormulaC10H15F2NO
Molecular Weight203.23 g/mol
Exact Mass203.11
IUPAC Name1-(4,4-difluoro-2-propylpyrrolidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CC(F)(F)CC1CCC
InChIInChI=1S/C10H15F2NO/c1-3-5-8-6-10(11,12)7-13(8)9(14)4-2/h4,8H,2-3,5-7H2,1H3
InChIKeyMLLWAUYWCFYHOU-UHFFFAOYSA-N
XLogP2.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.23
LogP ≤ 52.21
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

ethane;1-(2-ethyl-4,4-difluoropyrrolidin-1-yl)prop-2-en-1-one
CID 145368573
1-[(2R)-4,4-dimethyl-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 138538969
1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 147076228
tert-butyl (2R)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 177223139
1-(2-dodecylaziridin-1-yl)prop-2-en-1-one
CID 175146635
2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 163321538
1-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 58790405
tert-butyl (2S)-2-[(E)-5-ethoxy-5-oxopent-3-enyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 140752905
1-[(2S)-2,4-diethylpiperazin-1-yl]prop-2-en-1-one
CID 167152312
tert-butyl 2-(aminomethyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 122411574
5-amino-1-[[(2S)-4,4-difluoro-1-prop-2-enoylpyrrolidin-2-yl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide
CID 118669589
(2S)-4,4-difluoro-1-propanoylpyrrolidine-2-carboxamide
CID 162587125

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluoro-2-propylpyrrolidin-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(4,4-difluoro-2-propylpyrrolidin-1-yl)prop-2-en-1-one (CID 130426858) is 1-(4,4-difluoro-2-propylpyrrolidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(4,4-difluoro-2-propylpyrrolidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(4,4-difluoro-2-propylpyrrolidin-1-yl)prop-2-en-1-one is C=CC(=O)N1CC(F)(F)CC1CCC.
What is the InChIKey of 1-(4,4-difluoro-2-propylpyrrolidin-1-yl)prop-2-en-1-one?
The InChIKey is MLLWAUYWCFYHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2NO/c1-3-5-8-6-10(11,12)7-13(8)9(14)4-2/h4,8H,2-3,5-7H2,1H3.
What are the key properties of 1-(4,4-difluoro-2-propylpyrrolidin-1-yl)prop-2-en-1-one?
1-(4,4-difluoro-2-propylpyrrolidin-1-yl)prop-2-en-1-one has a molecular weight of 203.23 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluoro-2-propylpyrrolidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 130426858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).