2-butan-2-yl-5-[(2,4-difluorophenyl)methyl]-1,3,4-oxadiazole

C13H14F2N2O — CID 130255049

IUPAC2-butan-2-yl-5-[(2,4-difluorophenyl)methyl]-1,3,4-oxadiazole
SMILESCCC(C)c1nnc(Cc2ccc(F)cc2F)o1
InChIInChI=1S/C13H14F2N2O/c1-3-8(2)13-17-16-12(18-13)6-9-4-5-10(14)7-11(9)15/h4-5,7-8H,3,6H2,1-2H3
InChIKeyCHUVNOXAXNTQSH-UHFFFAOYSA-N
MW252.26 g/mol
LogP3.45
Rot. Bonds4

About 2-butan-2-yl-5-[(2,4-difluorophenyl)methyl]-1,3,4-oxadiazole

2-butan-2-yl-5-[(2,4-difluorophenyl)methyl]-1,3,4-oxadiazole (PubChem CID 130255049) has the molecular formula C13H14F2N2O and a molecular weight of 252.26 g/mol. Its IUPAC name is 2-butan-2-yl-5-[(2,4-difluorophenyl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-butan-2-yl-5-[(2,4-difluorophenyl)methyl]-1,3,4-oxadiazole
PubChem CID130255049
Molecular FormulaC13H14F2N2O
Molecular Weight252.26 g/mol
Exact Mass252.11
IUPAC Name2-butan-2-yl-5-[(2,4-difluorophenyl)methyl]-1,3,4-oxadiazole
SMILESCCC(C)c1nnc(Cc2ccc(F)cc2F)o1
InChIInChI=1S/C13H14F2N2O/c1-3-8(2)13-17-16-12(18-13)6-9-4-5-10(14)7-11(9)15/h4-5,7-8H,3,6H2,1-2H3
InChIKeyCHUVNOXAXNTQSH-UHFFFAOYSA-N
XLogP3.45
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,4-difluorophenyl)methyl]-5-methyl-1,3,4-oxadiazole
CID 90396878
1-[5-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 62164268
2-butan-2-yl-5-[4-(3-fluorophenyl)phenyl]-1,3,4-oxadiazole
CID 71088442
N-[(2,4-difluorophenyl)methyl]butan-2-amine
CID 43177291
5-[(tert-butylamino)methyl]-N-[(2,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-amine
CID 106960385
1-(2,4-difluorophenyl)-N-[(2,4-difluorophenyl)methyl]ethanamine
CID 43221741
1-[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 62857789
1-(4-butan-2-ylphenyl)-1-(2,4-difluorophenyl)-N-methylmethanamine
CID 43483072
1-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 62858121
N-ethyl-1-[5-[(2-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 55124679
1-[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
CID 62162522
1-(2,4-difluorophenyl)butan-2-ol
CID 23056492

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-5-[(2,4-difluorophenyl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-butan-2-yl-5-[(2,4-difluorophenyl)methyl]-1,3,4-oxadiazole (CID 130255049) is 2-butan-2-yl-5-[(2,4-difluorophenyl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-butan-2-yl-5-[(2,4-difluorophenyl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-butan-2-yl-5-[(2,4-difluorophenyl)methyl]-1,3,4-oxadiazole is CCC(C)c1nnc(Cc2ccc(F)cc2F)o1.
What is the InChIKey of 2-butan-2-yl-5-[(2,4-difluorophenyl)methyl]-1,3,4-oxadiazole?
The InChIKey is CHUVNOXAXNTQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O/c1-3-8(2)13-17-16-12(18-13)6-9-4-5-10(14)7-11(9)15/h4-5,7-8H,3,6H2,1-2H3.
What are the key properties of 2-butan-2-yl-5-[(2,4-difluorophenyl)methyl]-1,3,4-oxadiazole?
2-butan-2-yl-5-[(2,4-difluorophenyl)methyl]-1,3,4-oxadiazole has a molecular weight of 252.26 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-5-[(2,4-difluorophenyl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 130255049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).