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

C12H9F2N3O — CID 106525512

IUPAC3-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile
SMILESN#CCCc1nc(Cc2ccc(F)cc2F)no1
InChIInChI=1S/C12H9F2N3O/c13-9-4-3-8(10(14)7-9)6-11-16-12(18-17-11)2-1-5-15/h3-4,7H,1-2,6H2
InChIKeyWHZNPQSVPIUPFQ-UHFFFAOYSA-N
MW249.22 g/mol
LogP2.39
Rot. Bonds4

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

3-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile (PubChem CID 106525512) has the molecular formula C12H9F2N3O and a molecular weight of 249.22 g/mol. Its IUPAC name is 3-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile
PubChem CID106525512
Molecular FormulaC12H9F2N3O
Molecular Weight249.22 g/mol
Exact Mass249.07
IUPAC Name3-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile
SMILESN#CCCc1nc(Cc2ccc(F)cc2F)no1
InChIInChI=1S/C12H9F2N3O/c13-9-4-3-8(10(14)7-9)6-11-16-12(18-17-11)2-1-5-15/h3-4,7H,1-2,6H2
InChIKeyWHZNPQSVPIUPFQ-UHFFFAOYSA-N
XLogP2.39
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106524317
1-cyclopropyl-2-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 64560082
1-[[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-amine
CID 64671485
3-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106524442
2-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 63034936
(1S)-2-amino-1-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 114006968
3-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106524077
3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 63035433
3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106524709
1-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine
CID 81161653
5-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 64559058
3-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 16767692

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile?
The IUPAC name of 3-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile (CID 106525512) is 3-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile.
What is the SMILES notation for 3-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile?
The canonical SMILES for 3-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile is N#CCCc1nc(Cc2ccc(F)cc2F)no1.
What is the InChIKey of 3-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile?
The InChIKey is WHZNPQSVPIUPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N3O/c13-9-4-3-8(10(14)7-9)6-11-16-12(18-17-11)2-1-5-15/h3-4,7H,1-2,6H2.
What are the key properties of 3-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile?
3-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile has a molecular weight of 249.22 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile is sourced from PubChem (CID 106525512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).