2-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-3-one

C14H14F2N2O2 — CID 63560275

IUPAC2-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-3-one
SMILESCCC(=O)C(C)c1nc(Cc2cc(F)cc(F)c2)no1
InChIInChI=1S/C14H14F2N2O2/c1-3-12(19)8(2)14-17-13(18-20-14)6-9-4-10(15)7-11(16)5-9/h4-5,7-8H,3,6H2,1-2H3
InChIKeyYPFVOSKUIMSNDG-UHFFFAOYSA-N
MW280.27 g/mol
LogP3.02
Rot. Bonds5

About 2-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-3-one

2-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-3-one (PubChem CID 63560275) has the molecular formula C14H14F2N2O2 and a molecular weight of 280.27 g/mol. Its IUPAC name is 2-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-3-one.

Molecular Properties

Compound Name2-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-3-one
PubChem CID63560275
Molecular FormulaC14H14F2N2O2
Molecular Weight280.27 g/mol
Exact Mass280.10
IUPAC Name2-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-3-one
SMILESCCC(=O)C(C)c1nc(Cc2cc(F)cc(F)c2)no1
InChIInChI=1S/C14H14F2N2O2/c1-3-12(19)8(2)14-17-13(18-20-14)6-9-4-10(15)7-11(16)5-9/h4-5,7-8H,3,6H2,1-2H3
InChIKeyYPFVOSKUIMSNDG-UHFFFAOYSA-N
XLogP3.02
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 55221994
5-(1-chloroethyl)-3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazole
CID 54959267
1-amino-1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 61496533
3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-ol
CID 63349816
3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 63350013
(1S)-2-amino-1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 107836774
2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 79964177
2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 65138258
1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-1-amine
CID 62478079
2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 65144228
2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)pentan-3-one
CID 63718735
2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 66099302

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-3-one?
The IUPAC name of 2-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-3-one (CID 63560275) is 2-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-3-one.
What is the SMILES notation for 2-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-3-one?
The canonical SMILES for 2-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-3-one is CCC(=O)C(C)c1nc(Cc2cc(F)cc(F)c2)no1.
What is the InChIKey of 2-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-3-one?
The InChIKey is YPFVOSKUIMSNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2/c1-3-12(19)8(2)14-17-13(18-20-14)6-9-4-10(15)7-11(16)5-9/h4-5,7-8H,3,6H2,1-2H3.
What are the key properties of 2-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-3-one?
2-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-3-one has a molecular weight of 280.27 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-3-one is sourced from PubChem (CID 63560275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).