4-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one

C13H12ClFN2O2 — CID 82806983

IUPAC4-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)CCc1nc(Cc2cccc(Cl)c2F)no1
InChIInChI=1S/C13H12ClFN2O2/c1-8(18)5-6-12-16-11(17-19-12)7-9-3-2-4-10(14)13(9)15/h2-4H,5-7H2,1H3
InChIKeyYYKJABFKEQGKPF-UHFFFAOYSA-N
MW282.70 g/mol
LogP2.97
Rot. Bonds5

About 4-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one

4-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 82806983) has the molecular formula C13H12ClFN2O2 and a molecular weight of 282.70 g/mol. Its IUPAC name is 4-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name4-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID82806983
Molecular FormulaC13H12ClFN2O2
Molecular Weight282.70 g/mol
Exact Mass282.06
IUPAC Name4-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)CCc1nc(Cc2cccc(Cl)c2F)no1
InChIInChI=1S/C13H12ClFN2O2/c1-8(18)5-6-12-16-11(17-19-12)7-9-3-2-4-10(14)13(9)15/h2-4H,5-7H2,1H3
InChIKeyYYKJABFKEQGKPF-UHFFFAOYSA-N
XLogP2.97
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.70
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344518
1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 82802562
3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 63035433
methyl 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 82788801
2-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 82802106
1-[[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine
CID 82790118
4-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344782
1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 82803706
2-[[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 82788109
1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 82803010
3-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine
CID 82792741
1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 82787634

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 4-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one (CID 82806983) is 4-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 4-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 4-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one is CC(=O)CCc1nc(Cc2cccc(Cl)c2F)no1.
What is the InChIKey of 4-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is YYKJABFKEQGKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O2/c1-8(18)5-6-12-16-11(17-19-12)7-9-3-2-4-10(14)13(9)15/h2-4H,5-7H2,1H3.
What are the key properties of 4-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
4-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 282.70 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 82806983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).