ethane;(3-ethynylphenyl)-difluoroborane;3-hydroxy-1-methylpyrrolidin-2-one;methanol

C16H24BF2NO3 — CID 144793981

IUPACethane;(3-ethynylphenyl)-difluoroborane;3-hydroxy-1-methylpyrrolidin-2-one;methanol
SMILESC#Cc1cccc(B(F)F)c1.CC.CN1CCC(O)C1=O.CO
InChIInChI=1S/C8H5BF2.C5H9NO2.C2H6.CH4O/c1-2-7-4-3-5-8(6-7)9(10)11;1-6-3-2-4(7)5(6)8;2*1-2/h1,3-6H;4,7H,2-3H2,1H3;1-2H3;2H,1H3
InChIKeyIDMIUSFJHMWMIY-UHFFFAOYSA-N
MW327.18 g/mol
LogP1.15
Rot. Bonds1

About ethane;(3-ethynylphenyl)-difluoroborane;3-hydroxy-1-methylpyrrolidin-2-one;methanol

ethane;(3-ethynylphenyl)-difluoroborane;3-hydroxy-1-methylpyrrolidin-2-one;methanol (PubChem CID 144793981) has the molecular formula C16H24BF2NO3 and a molecular weight of 327.18 g/mol. Its IUPAC name is ethane;(3-ethynylphenyl)-difluoroborane;3-hydroxy-1-methylpyrrolidin-2-one;methanol.

Molecular Properties

Compound Nameethane;(3-ethynylphenyl)-difluoroborane;3-hydroxy-1-methylpyrrolidin-2-one;methanol
PubChem CID144793981
Molecular FormulaC16H24BF2NO3
Molecular Weight327.18 g/mol
Exact Mass327.18
IUPAC Nameethane;(3-ethynylphenyl)-difluoroborane;3-hydroxy-1-methylpyrrolidin-2-one;methanol
SMILESC#Cc1cccc(B(F)F)c1.CC.CN1CCC(O)C1=O.CO
InChIInChI=1S/C8H5BF2.C5H9NO2.C2H6.CH4O/c1-2-7-4-3-5-8(6-7)9(10)11;1-6-3-2-4(7)5(6)8;2*1-2/h1,3-6H;4,7H,2-3H2,1H3;1-2H3;2H,1H3
InChIKeyIDMIUSFJHMWMIY-UHFFFAOYSA-N
XLogP1.15
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-but-2-en-2-yl]-2-(3-ethynylphenyl)pyrimidine;ethane;3-hydroxy-1-methylpyrrolidin-2-one
CID 144793995
5-amino-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;ethane;3-hydroxy-1-methylpyrrolidin-2-one
CID 145143255
6-(3-ethynylphenyl)-4-pyrimidin-2-ylpyridine-2-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
CID 144793987
acetylene;4-amino-1-(3-ethynylphenyl)pyrazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
CID 145143343
2-(3-ethynylphenyl)-5-(methanesulfonamido)-1,3-thiazole-4-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
CID 145143406
3-(3-ethynylphenyl)indazole-1-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
CID 144793213
acetylene;1-(3-ethynylphenyl)-4-(methylamino)pyrazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
CID 145143188
4-acetamido-1-(3-ethynylphenyl)pyrazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
CID 145143114
4-acetamido-1-(3-ethynylphenyl)pyrazole-3-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
CID 145143357
5-(dimethylcarbamoylamino)-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
CID 145143227
2-(3-ethynylphenyl)-5-(oxetan-3-ylamino)-1,3-thiazole-4-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
CID 145143403
2-(5-ethynyl-2-methylphenyl)-1,3-thiazole-4-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
CID 145143428

Frequently Asked Questions

What is the IUPAC name of ethane;(3-ethynylphenyl)-difluoroborane;3-hydroxy-1-methylpyrrolidin-2-one;methanol?
The IUPAC name of ethane;(3-ethynylphenyl)-difluoroborane;3-hydroxy-1-methylpyrrolidin-2-one;methanol (CID 144793981) is ethane;(3-ethynylphenyl)-difluoroborane;3-hydroxy-1-methylpyrrolidin-2-one;methanol.
What is the SMILES notation for ethane;(3-ethynylphenyl)-difluoroborane;3-hydroxy-1-methylpyrrolidin-2-one;methanol?
The canonical SMILES for ethane;(3-ethynylphenyl)-difluoroborane;3-hydroxy-1-methylpyrrolidin-2-one;methanol is C#Cc1cccc(B(F)F)c1.CC.CN1CCC(O)C1=O.CO.
What is the InChIKey of ethane;(3-ethynylphenyl)-difluoroborane;3-hydroxy-1-methylpyrrolidin-2-one;methanol?
The InChIKey is IDMIUSFJHMWMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BF2.C5H9NO2.C2H6.CH4O/c1-2-7-4-3-5-8(6-7)9(10)11;1-6-3-2-4(7)5(6)8;2*1-2/h1,3-6H;4,7H,2-3H2,1H3;1-2H3;2H,1H3.
What are the key properties of ethane;(3-ethynylphenyl)-difluoroborane;3-hydroxy-1-methylpyrrolidin-2-one;methanol?
ethane;(3-ethynylphenyl)-difluoroborane;3-hydroxy-1-methylpyrrolidin-2-one;methanol has a molecular weight of 327.18 g/mol, XLogP of 1.15, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3-ethynylphenyl)-difluoroborane;3-hydroxy-1-methylpyrrolidin-2-one;methanol is sourced from PubChem (CID 144793981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).