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

C11H19F2NO — CID 145368573

IUPACethane;1-(2-ethyl-4,4-difluoropyrrolidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CC(F)(F)CC1CC.CC
InChIInChI=1S/C9H13F2NO.C2H6/c1-3-7-5-9(10,11)6-12(7)8(13)4-2;1-2/h4,7H,2-3,5-6H2,1H3;1-2H3
InChIKeyQNHOJNFNCHTHCN-UHFFFAOYSA-N
MW219.27 g/mol
LogP2.84
Rot. Bonds2

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

ethane;1-(2-ethyl-4,4-difluoropyrrolidin-1-yl)prop-2-en-1-one (PubChem CID 145368573) has the molecular formula C11H19F2NO and a molecular weight of 219.27 g/mol. Its IUPAC name is ethane;1-(2-ethyl-4,4-difluoropyrrolidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Nameethane;1-(2-ethyl-4,4-difluoropyrrolidin-1-yl)prop-2-en-1-one
PubChem CID145368573
Molecular FormulaC11H19F2NO
Molecular Weight219.27 g/mol
Exact Mass219.14
IUPAC Nameethane;1-(2-ethyl-4,4-difluoropyrrolidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CC(F)(F)CC1CC.CC
InChIInChI=1S/C9H13F2NO.C2H6/c1-3-7-5-9(10,11)6-12(7)8(13)4-2;1-2/h4,7H,2-3,5-6H2,1H3;1-2H3
InChIKeyQNHOJNFNCHTHCN-UHFFFAOYSA-N
XLogP2.84
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 52.84
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-(4,4-difluoro-2-propylpyrrolidin-1-yl)prop-2-en-1-one
CID 130426858
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
2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 163321538
1-[(2S)-2,4-diethylpiperazin-1-yl]prop-2-en-1-one
CID 167152312
1-[(2S)-2-[[4-acetyl-5-methyl-3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]pyrazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]prop-2-en-1-one
CID 118669595
1-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 58790405
tert-butyl 2-(aminomethyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 122411574
1-[(3S)-3-ethyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 156511039
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
tert-butyl (2R)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 177223139
1-[(2S)-5-ethyl-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 138539008

Frequently Asked Questions

What is the IUPAC name of ethane;1-(2-ethyl-4,4-difluoropyrrolidin-1-yl)prop-2-en-1-one?
The IUPAC name of ethane;1-(2-ethyl-4,4-difluoropyrrolidin-1-yl)prop-2-en-1-one (CID 145368573) is ethane;1-(2-ethyl-4,4-difluoropyrrolidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for ethane;1-(2-ethyl-4,4-difluoropyrrolidin-1-yl)prop-2-en-1-one?
The canonical SMILES for ethane;1-(2-ethyl-4,4-difluoropyrrolidin-1-yl)prop-2-en-1-one is C=CC(=O)N1CC(F)(F)CC1CC.CC.
What is the InChIKey of ethane;1-(2-ethyl-4,4-difluoropyrrolidin-1-yl)prop-2-en-1-one?
The InChIKey is QNHOJNFNCHTHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO.C2H6/c1-3-7-5-9(10,11)6-12(7)8(13)4-2;1-2/h4,7H,2-3,5-6H2,1H3;1-2H3.
What are the key properties of ethane;1-(2-ethyl-4,4-difluoropyrrolidin-1-yl)prop-2-en-1-one?
ethane;1-(2-ethyl-4,4-difluoropyrrolidin-1-yl)prop-2-en-1-one has a molecular weight of 219.27 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(2-ethyl-4,4-difluoropyrrolidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 145368573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).