4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanenitrile

C9H10F3N3O — CID 106525870

IUPAC4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanenitrile
SMILESN#CCCCc1nc(CCC(F)(F)F)no1
InChIInChI=1S/C9H10F3N3O/c10-9(11,12)5-4-7-14-8(16-15-7)3-1-2-6-13/h1-5H2
InChIKeyAVNHXERGDZPTQQ-UHFFFAOYSA-N
MW233.19 g/mol
LogP2.41
Rot. Bonds5

About 4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanenitrile

4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanenitrile (PubChem CID 106525870) has the molecular formula C9H10F3N3O and a molecular weight of 233.19 g/mol. Its IUPAC name is 4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanenitrile.

Molecular Properties

Compound Name4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanenitrile
PubChem CID106525870
Molecular FormulaC9H10F3N3O
Molecular Weight233.19 g/mol
Exact Mass233.08
IUPAC Name4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanenitrile
SMILESN#CCCCc1nc(CCC(F)(F)F)no1
InChIInChI=1S/C9H10F3N3O/c10-9(11,12)5-4-7-14-8(16-15-7)3-1-2-6-13/h1-5H2
InChIKeyAVNHXERGDZPTQQ-UHFFFAOYSA-N
XLogP2.41
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3-ethyl-1,2,4-oxadiazol-5-yl)butanenitrile
CID 106523822
3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 79964447
4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106524226
4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106524629
5-methyl-3-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile
CID 106525864
[5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-3-yl]methanol
CID 102660181
4-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106525720
4-(5-methyl-1,2,4-oxadiazol-3-yl)butanenitrile
CID 83872495
3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106527740
4-[3-[ethyl(methyl)amino]-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106527426
4-methyl-N-[2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 79954373
N-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 79955022

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanenitrile?
The IUPAC name of 4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanenitrile (CID 106525870) is 4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanenitrile.
What is the SMILES notation for 4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanenitrile?
The canonical SMILES for 4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanenitrile is N#CCCCc1nc(CCC(F)(F)F)no1.
What is the InChIKey of 4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanenitrile?
The InChIKey is AVNHXERGDZPTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O/c10-9(11,12)5-4-7-14-8(16-15-7)3-1-2-6-13/h1-5H2.
What are the key properties of 4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanenitrile?
4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanenitrile has a molecular weight of 233.19 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanenitrile is sourced from PubChem (CID 106525870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).