1-(3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one

C7H9F2NO — CID 131116779

IUPAC1-(3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCC(F)(F)C1
InChIInChI=1S/C7H9F2NO/c1-2-6(11)10-4-3-7(8,9)5-10/h2H,1,3-5H2
InChIKeyNPMVXIJLVYFMCN-UHFFFAOYSA-N
MW161.15 g/mol
LogP1.04
Rot. Bonds1

About 1-(3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one

1-(3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one (PubChem CID 131116779) has the molecular formula C7H9F2NO and a molecular weight of 161.15 g/mol. Its IUPAC name is 1-(3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one
PubChem CID131116779
Molecular FormulaC7H9F2NO
Molecular Weight161.15 g/mol
Exact Mass161.07
IUPAC Name1-(3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCC(F)(F)C1
InChIInChI=1S/C7H9F2NO/c1-2-6(11)10-4-3-7(8,9)5-10/h2H,1,3-5H2
InChIKeyNPMVXIJLVYFMCN-UHFFFAOYSA-N
XLogP1.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.15
LogP ≤ 51.04
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-(Pyrrolidin-1-yl)prop-2-en-1-one
CID 182055
1-Pyrrolidin-1-yl-2-(trifluoromethyl)prop-2-en-1-one
CID 134988961
N,N-Bis(2,2-difluoroethyl)acrylamide
CID 19792307
5-Fluoro-1-prop-2-enoylpyrrolidin-2-one
CID 58165431
N,N-bis(3,3-difluoropropyl)prop-2-enamide
CID 59289613
N-methyl-N-(3,3,4,4,4-pentafluorobutyl)prop-2-enamide
CID 59782740
N-ethyl-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 61604527
1-(3,3,3-trifluoropropyl)-2H-pyrrol-5-one
CID 69764764
1-(4,4,4-trifluorobutyl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 86775583
N-(2,2-difluoroethyl)-N-propylprop-2-enamide
CID 88859057
N-(2,2-difluoroethyl)-N-(3,3-difluoropropyl)prop-2-enamide
CID 88860880
N-methyl-N-(2,2,3,3-tetrafluoropropyl)prop-2-enamide
CID 89314924

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one (CID 131116779) is 1-(3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one is C=CC(=O)N1CCC(F)(F)C1.
What is the InChIKey of 1-(3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one?
The InChIKey is NPMVXIJLVYFMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2NO/c1-2-6(11)10-4-3-7(8,9)5-10/h2H,1,3-5H2.
What are the key properties of 1-(3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one?
1-(3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one has a molecular weight of 161.15 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 131116779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).