3-but-2-ynyl-5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-one

C12H8F2N2O2 — CID 95559227

IUPAC3-but-2-ynyl-5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-one
SMILESCC#CCn1nc(-c2ccc(F)cc2F)oc1=O
InChIInChI=1S/C12H8F2N2O2/c1-2-3-6-16-12(17)18-11(15-16)9-5-4-8(13)7-10(9)14/h4-5,7H,6H2,1H3
InChIKeyYSFJFKRAUQRKEX-UHFFFAOYSA-N
MW250.20 g/mol
LogP1.80
Rot. Bonds2

About 3-but-2-ynyl-5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-one

3-but-2-ynyl-5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-one (PubChem CID 95559227) has the molecular formula C12H8F2N2O2 and a molecular weight of 250.20 g/mol. Its IUPAC name is 3-but-2-ynyl-5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-but-2-ynyl-5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-one
PubChem CID95559227
Molecular FormulaC12H8F2N2O2
Molecular Weight250.20 g/mol
Exact Mass250.06
IUPAC Name3-but-2-ynyl-5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-one
SMILESCC#CCn1nc(-c2ccc(F)cc2F)oc1=O
InChIInChI=1S/C12H8F2N2O2/c1-2-3-6-16-12(17)18-11(15-16)9-5-4-8(13)7-10(9)14/h4-5,7H,6H2,1H3
InChIKeyYSFJFKRAUQRKEX-UHFFFAOYSA-N
XLogP1.80
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.20
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]-1-ethylpyrazole-3-carboxamide
CID 43972265
2-but-2-ynyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione
CID 163358343
N-(4-fluoro-2-methylphenyl)-2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetamide
CID 9426253
3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
CID 18139790
N-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]-2-(4-fluorophenyl)acetamide
CID 43972042
N-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]-1-propan-2-ylpyrazole-3-carboxamide
CID 43972269
3-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 62138175
1-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 62858121
2-(4-but-2-ynyl-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-5-fluoroisoindole-1,3-dione;ethane
CID 142521702
3-[[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-1-methylimidazolidine-2,4-dione
CID 99824291
4-(2,4-difluorophenyl)-1-ethylimidazole
CID 141121326
N-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]-4-methylbenzamide
CID 43972075

Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynyl-5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-but-2-ynyl-5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-one (CID 95559227) is 3-but-2-ynyl-5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-but-2-ynyl-5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-but-2-ynyl-5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-one is CC#CCn1nc(-c2ccc(F)cc2F)oc1=O.
What is the InChIKey of 3-but-2-ynyl-5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-one?
The InChIKey is YSFJFKRAUQRKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2O2/c1-2-3-6-16-12(17)18-11(15-16)9-5-4-8(13)7-10(9)14/h4-5,7H,6H2,1H3.
What are the key properties of 3-but-2-ynyl-5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-one?
3-but-2-ynyl-5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-one has a molecular weight of 250.20 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-ynyl-5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 95559227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).