4-fluoro-2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]benzonitrile

C13H13FN4O — CID 103760725

IUPAC4-fluoro-2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]benzonitrile
SMILESCc1nc(CCNCc2cc(F)ccc2C#N)no1
InChIInChI=1S/C13H13FN4O/c1-9-17-13(18-19-9)4-5-16-8-11-6-12(14)3-2-10(11)7-15/h2-3,6,16H,4-5,8H2,1H3
InChIKeyNJGCHWHVNJNARS-UHFFFAOYSA-N
MW260.27 g/mol
LogP1.72
Rot. Bonds5

About 4-fluoro-2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]benzonitrile

4-fluoro-2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]benzonitrile (PubChem CID 103760725) has the molecular formula C13H13FN4O and a molecular weight of 260.27 g/mol. Its IUPAC name is 4-fluoro-2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]benzonitrile
PubChem CID103760725
Molecular FormulaC13H13FN4O
Molecular Weight260.27 g/mol
Exact Mass260.11
IUPAC Name4-fluoro-2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]benzonitrile
SMILESCc1nc(CCNCc2cc(F)ccc2C#N)no1
InChIInChI=1S/C13H13FN4O/c1-9-17-13(18-19-9)4-5-16-8-11-6-12(14)3-2-10(11)7-15/h2-3,6,16H,4-5,8H2,1H3
InChIKeyNJGCHWHVNJNARS-UHFFFAOYSA-N
XLogP1.72
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
CID 106417211
4-fluoro-2-[[2-(4-fluorophenyl)ethylamino]methyl]benzonitrile
CID 107903670
4-fluoro-2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzonitrile
CID 107904936
2-amino-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile
CID 114185740
4-fluoro-2-[(octylamino)methyl]benzonitrile
CID 107904656
2-[(decylamino)methyl]-4-fluorobenzonitrile
CID 107904517
6-methyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyridine-3-carbonitrile
CID 113343673
4-fluoro-2-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile
CID 106372344
2-fluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile
CID 113253697
4-fluoro-2-[(3-propoxypropylamino)methyl]benzonitrile
CID 107904680
2-[(dimethylamino)methyl]-4-fluorobenzonitrile
CID 59429384
4-fluoro-2-[(2-methylprop-2-enylamino)methyl]benzonitrile
CID 107904916

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]benzonitrile (CID 103760725) is 4-fluoro-2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]benzonitrile is Cc1nc(CCNCc2cc(F)ccc2C#N)no1.
What is the InChIKey of 4-fluoro-2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]benzonitrile?
The InChIKey is NJGCHWHVNJNARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O/c1-9-17-13(18-19-9)4-5-16-8-11-6-12(14)3-2-10(11)7-15/h2-3,6,16H,4-5,8H2,1H3.
What are the key properties of 4-fluoro-2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]benzonitrile?
4-fluoro-2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]benzonitrile has a molecular weight of 260.27 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 103760725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).