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

C12H11FN4O — CID 103702860

IUPAC5-fluoro-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
SMILESCc1noc(CCNc2ccc(F)cc2C#N)n1
InChIInChI=1S/C12H11FN4O/c1-8-16-12(18-17-8)4-5-15-11-3-2-10(13)6-9(11)7-14/h2-3,6,15H,4-5H2,1H3
InChIKeyFOIXMSKDNMBXSY-UHFFFAOYSA-N
MW246.25 g/mol
LogP2.04
Rot. Bonds4

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

5-fluoro-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile (PubChem CID 103702860) has the molecular formula C12H11FN4O and a molecular weight of 246.25 g/mol. Its IUPAC name is 5-fluoro-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
PubChem CID103702860
Molecular FormulaC12H11FN4O
Molecular Weight246.25 g/mol
Exact Mass246.09
IUPAC Name5-fluoro-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
SMILESCc1noc(CCNc2ccc(F)cc2C#N)n1
InChIInChI=1S/C12H11FN4O/c1-8-16-12(18-17-8)4-5-15-11-3-2-10(13)6-9(11)7-14/h2-3,6,15H,4-5H2,1H3
InChIKeyFOIXMSKDNMBXSY-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-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]benzonitrile
CID 56787997
4-fluoro-2-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
CID 106417211
5-fluoro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]benzonitrile
CID 82016405
2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-5-fluorobenzonitrile
CID 133320999
3-chloro-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]pyridine-4-carbonitrile
CID 106417648
3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide
CID 106418115
5-fluoro-2-(2-phenylethylamino)benzonitrile
CID 63672929
5-fluoro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzothiazol-2-amine
CID 106419895
2-N-ethyl-3,5-difluoro-6-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]pyridine-2,6-diamine
CID 106424365
N-[2-(2-cyano-4-fluoroanilino)ethyl]methanesulfonamide
CID 63674799
5-amino-6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]pyridine-3-carbonitrile
CID 106414189

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile?
The IUPAC name of 5-fluoro-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile (CID 103702860) is 5-fluoro-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile?
The canonical SMILES for 5-fluoro-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile is Cc1noc(CCNc2ccc(F)cc2C#N)n1.
What is the InChIKey of 5-fluoro-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile?
The InChIKey is FOIXMSKDNMBXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O/c1-8-16-12(18-17-8)4-5-15-11-3-2-10(13)6-9(11)7-14/h2-3,6,15H,4-5H2,1H3.
What are the key properties of 5-fluoro-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile?
5-fluoro-2-[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 5-fluoro-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile is sourced from PubChem (CID 103702860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).