ethane;1-(2-ethynyl-4,4-difluoropyrrolidin-1-yl)ethanone

C10H15F2NO — CID 177014876

IUPACethane;1-(2-ethynyl-4,4-difluoropyrrolidin-1-yl)ethanone
SMILESC#CC1CC(F)(F)CN1C(C)=O.CC
InChIInChI=1S/C8H9F2NO.C2H6/c1-3-7-4-8(9,10)5-11(7)6(2)12;1-2/h1,7H,4-5H2,2H3;1-2H3
InChIKeyZSSITUCNUBOKGN-UHFFFAOYSA-N
MW203.23 g/mol
LogP1.90
Rot. Bonds

About ethane;1-(2-ethynyl-4,4-difluoropyrrolidin-1-yl)ethanone

ethane;1-(2-ethynyl-4,4-difluoropyrrolidin-1-yl)ethanone (PubChem CID 177014876) has the molecular formula C10H15F2NO and a molecular weight of 203.23 g/mol. Its IUPAC name is ethane;1-(2-ethynyl-4,4-difluoropyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Nameethane;1-(2-ethynyl-4,4-difluoropyrrolidin-1-yl)ethanone
PubChem CID177014876
Molecular FormulaC10H15F2NO
Molecular Weight203.23 g/mol
Exact Mass203.11
IUPAC Nameethane;1-(2-ethynyl-4,4-difluoropyrrolidin-1-yl)ethanone
SMILESC#CC1CC(F)(F)CN1C(C)=O.CC
InChIInChI=1S/C8H9F2NO.C2H6/c1-3-7-4-8(9,10)5-11(7)6(2)12;1-2/h1,7H,4-5H2,2H3;1-2H3
InChIKeyZSSITUCNUBOKGN-UHFFFAOYSA-N
XLogP1.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.23
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethynyl-4,4-difluoropyrrolidin-1-yl)ethanone
CID 177014877
tert-butyl (2S)-2-ethynyl-4,4-difluoropyrrolidine-1-carboxylate
CID 165431148
tert-butyl (2R)-2-ethynyl-4,4-difluoropyrrolidine-1-carboxylate
CID 163224641
1-(1-acetyl-4,4-difluoropyrrolidin-2-yl)ethanone
CID 21015975
1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 147076228
(2S)-1-tert-butyl-2-ethynyl-4,4-difluoropyrrolidine
CID 157285289
2-acetyl-4,4-difluoropyrrolidine-1-carboxylic acid
CID 174189890
[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 138683945
tert-butyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate
CID 74349844
4-(2-cyano-4,4-difluoropyrrolidin-1-yl)-4-oxobutanoic acid;ethane
CID 169106255
(2S)-1-[(2R)-2-amino-3-methylbutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile
CID 154590815
(2-tert-butyl-4,4-difluoropyrrolidin-1-yl)-(4,4-difluorocyclohexyl)methanone
CID 67953155

Frequently Asked Questions

What is the IUPAC name of ethane;1-(2-ethynyl-4,4-difluoropyrrolidin-1-yl)ethanone?
The IUPAC name of ethane;1-(2-ethynyl-4,4-difluoropyrrolidin-1-yl)ethanone (CID 177014876) is ethane;1-(2-ethynyl-4,4-difluoropyrrolidin-1-yl)ethanone.
What is the SMILES notation for ethane;1-(2-ethynyl-4,4-difluoropyrrolidin-1-yl)ethanone?
The canonical SMILES for ethane;1-(2-ethynyl-4,4-difluoropyrrolidin-1-yl)ethanone is C#CC1CC(F)(F)CN1C(C)=O.CC.
What is the InChIKey of ethane;1-(2-ethynyl-4,4-difluoropyrrolidin-1-yl)ethanone?
The InChIKey is ZSSITUCNUBOKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2NO.C2H6/c1-3-7-4-8(9,10)5-11(7)6(2)12;1-2/h1,7H,4-5H2,2H3;1-2H3.
What are the key properties of ethane;1-(2-ethynyl-4,4-difluoropyrrolidin-1-yl)ethanone?
ethane;1-(2-ethynyl-4,4-difluoropyrrolidin-1-yl)ethanone has a molecular weight of 203.23 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(2-ethynyl-4,4-difluoropyrrolidin-1-yl)ethanone is sourced from PubChem (CID 177014876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).