1,1-difluoro-3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one

C13H12F2N2O3 — CID 63345472

IUPAC1,1-difluoro-3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESCOc1ccc(Cc2noc(CC(=O)C(F)F)n2)cc1
InChIInChI=1S/C13H12F2N2O3/c1-19-9-4-2-8(3-5-9)6-11-16-12(20-17-11)7-10(18)13(14)15/h2-5,13H,6-7H2,1H3
InChIKeyHYVLDLJQDZKEPE-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.05
Rot. Bonds6

About 1,1-difluoro-3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one

1,1-difluoro-3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one (PubChem CID 63345472) has the molecular formula C13H12F2N2O3 and a molecular weight of 282.25 g/mol. Its IUPAC name is 1,1-difluoro-3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1,1-difluoro-3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one
PubChem CID63345472
Molecular FormulaC13H12F2N2O3
Molecular Weight282.25 g/mol
Exact Mass282.08
IUPAC Name1,1-difluoro-3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESCOc1ccc(Cc2noc(CC(=O)C(F)F)n2)cc1
InChIInChI=1S/C13H12F2N2O3/c1-19-9-4-2-8(3-5-9)6-11-16-12(20-17-11)7-10(18)13(14)15/h2-5,13H,6-7H2,1H3
InChIKeyHYVLDLJQDZKEPE-UHFFFAOYSA-N
XLogP2.05
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 63345344
1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 55202967
2-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid
CID 115079127
methyl 2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate
CID 79474499
1,1-difluoro-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63344687
1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 63345474
2-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid
CID 61272827
3-hydroxy-4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106524386
1-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346314
1,1-difluoro-3-[3-(6-methoxypyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 103375278
3-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-oxadiazole
CID 12762723
1-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
CID 55065514

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one?
The IUPAC name of 1,1-difluoro-3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one (CID 63345472) is 1,1-difluoro-3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one.
What is the SMILES notation for 1,1-difluoro-3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one?
The canonical SMILES for 1,1-difluoro-3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one is COc1ccc(Cc2noc(CC(=O)C(F)F)n2)cc1.
What is the InChIKey of 1,1-difluoro-3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one?
The InChIKey is HYVLDLJQDZKEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O3/c1-19-9-4-2-8(3-5-9)6-11-16-12(20-17-11)7-10(18)13(14)15/h2-5,13H,6-7H2,1H3.
What are the key properties of 1,1-difluoro-3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one?
1,1-difluoro-3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one has a molecular weight of 282.25 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one is sourced from PubChem (CID 63345472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).