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

C14H15FN2O2 — CID 55202967

IUPAC1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
SMILESCC(C)C(=O)Cc1nc(Cc2ccc(F)cc2)no1
InChIInChI=1S/C14H15FN2O2/c1-9(2)12(18)8-14-16-13(17-19-14)7-10-3-5-11(15)6-4-10/h3-6,9H,7-8H2,1-2H3
InChIKeyYHUFXBPWKXXGEE-UHFFFAOYSA-N
MW262.28 g/mol
LogP2.57
Rot. Bonds5

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

1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one (PubChem CID 55202967) has the molecular formula C14H15FN2O2 and a molecular weight of 262.28 g/mol. Its IUPAC name is 1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
PubChem CID55202967
Molecular FormulaC14H15FN2O2
Molecular Weight262.28 g/mol
Exact Mass262.11
IUPAC Name1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
SMILESCC(C)C(=O)Cc1nc(Cc2ccc(F)cc2)no1
InChIInChI=1S/C14H15FN2O2/c1-9(2)12(18)8-14-16-13(17-19-14)7-10-3-5-11(15)6-4-10/h3-6,9H,7-8H2,1-2H3
InChIKeyYHUFXBPWKXXGEE-UHFFFAOYSA-N
XLogP2.57
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 63345344
1,1-difluoro-3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63345472
3-methyl-1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344735
2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetaldehyde
CID 115080575
1-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 63641529
1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-amine
CID 64670656
N-ethyl-1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
CID 63347693
1-amino-3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
CID 66002773
1-(3-butyl-1,2,4-oxadiazol-5-yl)-3-methylbutan-2-one
CID 79412961
3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63346122
1-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63346845
3-[(4-fluorophenyl)methyl]-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]-1,2,4-oxadiazole
CID 71926182

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one?
The IUPAC name of 1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one (CID 55202967) is 1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one.
What is the SMILES notation for 1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one?
The canonical SMILES for 1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one is CC(C)C(=O)Cc1nc(Cc2ccc(F)cc2)no1.
What is the InChIKey of 1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one?
The InChIKey is YHUFXBPWKXXGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2/c1-9(2)12(18)8-14-16-13(17-19-14)7-10-3-5-11(15)6-4-10/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one?
1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one has a molecular weight of 262.28 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one is sourced from PubChem (CID 55202967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).