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

C14H14FN3O — CID 106524154

IUPAC4-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
SMILESCC(CC#N)Cc1nc(Cc2cccc(F)c2)no1
InChIInChI=1S/C14H14FN3O/c1-10(5-6-16)7-14-17-13(18-19-14)9-11-3-2-4-12(15)8-11/h2-4,8,10H,5,7,9H2,1H3
InChIKeyLGDSMRUCLUBHTC-UHFFFAOYSA-N
MW259.28 g/mol
LogP2.89
Rot. Bonds5

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

4-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile (PubChem CID 106524154) has the molecular formula C14H14FN3O and a molecular weight of 259.28 g/mol. Its IUPAC name is 4-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name4-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
PubChem CID106524154
Molecular FormulaC14H14FN3O
Molecular Weight259.28 g/mol
Exact Mass259.11
IUPAC Name4-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
SMILESCC(CC#N)Cc1nc(Cc2cccc(F)c2)no1
InChIInChI=1S/C14H14FN3O/c1-10(5-6-16)7-14-17-13(18-19-14)9-11-3-2-4-12(15)8-11/h2-4,8,10H,5,7,9H2,1H3
InChIKeyLGDSMRUCLUBHTC-UHFFFAOYSA-N
XLogP2.89
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile?
The IUPAC name of 4-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile (CID 106524154) is 4-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile.
What is the SMILES notation for 4-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile?
The canonical SMILES for 4-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile is CC(CC#N)Cc1nc(Cc2cccc(F)c2)no1.
What is the InChIKey of 4-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile?
The InChIKey is LGDSMRUCLUBHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O/c1-10(5-6-16)7-14-17-13(18-19-14)9-11-3-2-4-12(15)8-11/h2-4,8,10H,5,7,9H2,1H3.
What are the key properties of 4-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile?
4-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile has a molecular weight of 259.28 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile is sourced from PubChem (CID 106524154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).