1-(2-ethyl-4,4-difluoropyrrolidin-1-yl)prop-2-en-1-one

C9H13F2NO — CID 130426854

IUPAC1-(2-ethyl-4,4-difluoropyrrolidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CC(F)(F)CC1CC
InChIInChI=1S/C9H13F2NO/c1-3-7-5-9(10,11)6-12(7)8(13)4-2/h4,7H,2-3,5-6H2,1H3
InChIKeyCQIRPTSVGBAZQI-UHFFFAOYSA-N
MW189.20 g/mol
LogP1.82
Rot. Bonds2

About 1-(2-ethyl-4,4-difluoropyrrolidin-1-yl)prop-2-en-1-one

1-(2-ethyl-4,4-difluoropyrrolidin-1-yl)prop-2-en-1-one (PubChem CID 130426854) has the molecular formula C9H13F2NO and a molecular weight of 189.20 g/mol. Its IUPAC name is 1-(2-ethyl-4,4-difluoropyrrolidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2-ethyl-4,4-difluoropyrrolidin-1-yl)prop-2-en-1-one
PubChem CID130426854
Molecular FormulaC9H13F2NO
Molecular Weight189.20 g/mol
Exact Mass189.10
IUPAC Name1-(2-ethyl-4,4-difluoropyrrolidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CC(F)(F)CC1CC
InChIInChI=1S/C9H13F2NO/c1-3-7-5-9(10,11)6-12(7)8(13)4-2/h4,7H,2-3,5-6H2,1H3
InChIKeyCQIRPTSVGBAZQI-UHFFFAOYSA-N
XLogP1.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.20
LogP ≤ 51.82
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-[(2R)-2-ethenylpyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 131153915
2-fluoro-1-[(2S)-2-prop-2-enylpyrrolidin-1-yl]prop-2-en-1-one
CID 122202877
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-butyl-N-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-yl)prop-2-enamide
CID 21020749
N-ethyl-N-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)prop-2-enamide
CID 21020764
N-methyl-N-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)prop-2-enamide
CID 21020775
1-[1-Ethyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-ium-1-yl]prop-2-en-1-one
CID 58788815
N-propyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)prop-2-enamide
CID 59018765
1-[1-Propyl-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 59018766
N-ethyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)prop-2-enamide
CID 59018767
N-butyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)prop-2-enamide
CID 59018774

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-4,4-difluoropyrrolidin-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(2-ethyl-4,4-difluoropyrrolidin-1-yl)prop-2-en-1-one (CID 130426854) is 1-(2-ethyl-4,4-difluoropyrrolidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(2-ethyl-4,4-difluoropyrrolidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(2-ethyl-4,4-difluoropyrrolidin-1-yl)prop-2-en-1-one is C=CC(=O)N1CC(F)(F)CC1CC.
What is the InChIKey of 1-(2-ethyl-4,4-difluoropyrrolidin-1-yl)prop-2-en-1-one?
The InChIKey is CQIRPTSVGBAZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO/c1-3-7-5-9(10,11)6-12(7)8(13)4-2/h4,7H,2-3,5-6H2,1H3.
What are the key properties of 1-(2-ethyl-4,4-difluoropyrrolidin-1-yl)prop-2-en-1-one?
1-(2-ethyl-4,4-difluoropyrrolidin-1-yl)prop-2-en-1-one has a molecular weight of 189.20 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-4,4-difluoropyrrolidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 130426854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).