5-(4-cyanobutylamino)-2-fluorobenzonitrile

C12H12FN3 — CID 62316279

IUPAC5-(4-cyanobutylamino)-2-fluorobenzonitrile
SMILESN#CCCCCNc1ccc(F)c(C#N)c1
InChIInChI=1S/C12H12FN3/c13-12-5-4-11(8-10(12)9-15)16-7-3-1-2-6-14/h4-5,8,16H,1-3,7H2
InChIKeyUIZKZDFQYUAZNB-UHFFFAOYSA-N
MW217.25 g/mol
LogP2.80
Rot. Bonds5

About 5-(4-cyanobutylamino)-2-fluorobenzonitrile

5-(4-cyanobutylamino)-2-fluorobenzonitrile (PubChem CID 62316279) has the molecular formula C12H12FN3 and a molecular weight of 217.25 g/mol. Its IUPAC name is 5-(4-cyanobutylamino)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(4-cyanobutylamino)-2-fluorobenzonitrile
PubChem CID62316279
Molecular FormulaC12H12FN3
Molecular Weight217.25 g/mol
Exact Mass217.10
IUPAC Name5-(4-cyanobutylamino)-2-fluorobenzonitrile
SMILESN#CCCCCNc1ccc(F)c(C#N)c1
InChIInChI=1S/C12H12FN3/c13-12-5-4-11(8-10(12)9-15)16-7-3-1-2-6-14/h4-5,8,16H,1-3,7H2
InChIKeyUIZKZDFQYUAZNB-UHFFFAOYSA-N
XLogP2.80
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(ethylamino)-2-fluorobenzonitrile
CID 62316083
5-(3-ethylsulfonylpropylamino)-2-fluorobenzonitrile
CID 65093319
2-fluoro-5-(2-methylpropylamino)benzonitrile
CID 62316780
5-(2-ethylsulfonylethylamino)-2-fluorobenzonitrile
CID 62316635
5-(3-bromo-4-methylanilino)pentanenitrile
CID 63334116
2-fluoro-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]benzonitrile
CID 63899643
5-(2-bromoprop-2-enylamino)-2-fluorobenzonitrile
CID 62316993
3-(3-cyano-4-fluoroanilino)-2-methylpropanoic acid
CID 62316458
5-[(3,4-dimethylphenyl)methylamino]-2-fluorobenzonitrile
CID 55057627
5-(2,4-difluoroanilino)pentanenitrile
CID 60679330
2-fluoro-5-(3-methylbut-2-enylamino)benzonitrile
CID 107899874
2-fluoro-5-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 62318189

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyanobutylamino)-2-fluorobenzonitrile?
The IUPAC name of 5-(4-cyanobutylamino)-2-fluorobenzonitrile (CID 62316279) is 5-(4-cyanobutylamino)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(4-cyanobutylamino)-2-fluorobenzonitrile?
The canonical SMILES for 5-(4-cyanobutylamino)-2-fluorobenzonitrile is N#CCCCCNc1ccc(F)c(C#N)c1.
What is the InChIKey of 5-(4-cyanobutylamino)-2-fluorobenzonitrile?
The InChIKey is UIZKZDFQYUAZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3/c13-12-5-4-11(8-10(12)9-15)16-7-3-1-2-6-14/h4-5,8,16H,1-3,7H2.
What are the key properties of 5-(4-cyanobutylamino)-2-fluorobenzonitrile?
5-(4-cyanobutylamino)-2-fluorobenzonitrile has a molecular weight of 217.25 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyanobutylamino)-2-fluorobenzonitrile is sourced from PubChem (CID 62316279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).