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

C12H11FN4O — CID 56787997

IUPAC3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
SMILESCc1noc(CCNc2ccc(C#N)cc2F)n1
InChIInChI=1S/C12H11FN4O/c1-8-16-12(18-17-8)4-5-15-11-3-2-9(7-14)6-10(11)13/h2-3,6,15H,4-5H2,1H3
InChIKeyIORNJJUHAFBYQY-UHFFFAOYSA-N
MW246.25 g/mol
LogP2.04
Rot. Bonds4

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

3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile (PubChem CID 56787997) has the molecular formula C12H11FN4O and a molecular weight of 246.25 g/mol. Its IUPAC name is 3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
PubChem CID56787997
Molecular FormulaC12H11FN4O
Molecular Weight246.25 g/mol
Exact Mass246.09
IUPAC Name3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
SMILESCc1noc(CCNc2ccc(C#N)cc2F)n1
InChIInChI=1S/C12H11FN4O/c1-8-16-12(18-17-8)4-5-15-11-3-2-9(7-14)6-10(11)13/h2-3,6,15H,4-5H2,1H3
InChIKeyIORNJJUHAFBYQY-UHFFFAOYSA-N
XLogP2.04
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.25
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-fluoro-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
CID 103702860
5-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
CID 114186246
3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide
CID 106418115
3-fluoro-4-[2-(4-methoxyphenyl)ethylamino]benzonitrile
CID 43657066
4-methoxy-3-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
CID 106416355
2-N-ethyl-3,5-difluoro-6-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]pyridine-2,6-diamine
CID 106424365
4-[2-(2,4-difluorophenyl)ethylamino]-3-fluorobenzonitrile
CID 133302391
5-amino-6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]pyridine-3-carbonitrile
CID 106414189
3-fluoro-5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
CID 106417301
2-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-1,3-oxazole-4-carbonitrile
CID 154811073
3-amino-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile
CID 114185745
4-fluoro-2-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
CID 106417211

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile?
The IUPAC name of 3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile (CID 56787997) is 3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile?
The canonical SMILES for 3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile is Cc1noc(CCNc2ccc(C#N)cc2F)n1.
What is the InChIKey of 3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile?
The InChIKey is IORNJJUHAFBYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O/c1-8-16-12(18-17-8)4-5-15-11-3-2-9(7-14)6-10(11)13/h2-3,6,15H,4-5H2,1H3.
What are the key properties of 3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile?
3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile has a molecular weight of 246.25 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile is sourced from PubChem (CID 56787997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).