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

C13H13FN4O — CID 106417301

IUPAC3-fluoro-5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
SMILESCc1noc(CCNCc2cc(F)cc(C#N)c2)n1
InChIInChI=1S/C13H13FN4O/c1-9-17-13(19-18-9)2-3-16-8-11-4-10(7-15)5-12(14)6-11/h4-6,16H,2-3,8H2,1H3
InChIKeyGKDLFCTZEZTLNK-UHFFFAOYSA-N
MW260.27 g/mol
LogP1.72
Rot. Bonds5

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

3-fluoro-5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile (PubChem CID 106417301) has the molecular formula C13H13FN4O and a molecular weight of 260.27 g/mol. Its IUPAC name is 3-fluoro-5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
PubChem CID106417301
Molecular FormulaC13H13FN4O
Molecular Weight260.27 g/mol
Exact Mass260.11
IUPAC Name3-fluoro-5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
SMILESCc1noc(CCNCc2cc(F)cc(C#N)c2)n1
InChIInChI=1S/C13H13FN4O/c1-9-17-13(19-18-9)2-3-16-8-11-4-10(7-15)5-12(14)6-11/h4-6,16H,2-3,8H2,1H3
InChIKeyGKDLFCTZEZTLNK-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

N-[(3,5-difluorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103851591
N-[(4-fluorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103648024
N-[(3-fluoro-5-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 106416358
4-fluoro-2-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
CID 106417211
3-fluoro-5-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]benzonitrile
CID 106045301
2-methoxy-4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
CID 106416997
4-methoxy-3-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
CID 106416355
[4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenyl]methanol
CID 106416528
3-fluoro-5-[(octylamino)methyl]benzonitrile
CID 115567687
3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
CID 56787997
N-[(4-bromo-3-methylphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103717247
5-fluoro-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
CID 103702860

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile?
The IUPAC name of 3-fluoro-5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile (CID 106417301) is 3-fluoro-5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile is Cc1noc(CCNCc2cc(F)cc(C#N)c2)n1.
What is the InChIKey of 3-fluoro-5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile?
The InChIKey is GKDLFCTZEZTLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O/c1-9-17-13(19-18-9)2-3-16-8-11-4-10(7-15)5-12(14)6-11/h4-6,16H,2-3,8H2,1H3.
What are the key properties of 3-fluoro-5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile?
3-fluoro-5-[[2-(3-methyl-1,2,4-oxadiazol-5-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 3-fluoro-5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 106417301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).