3-fluoro-5-(pent-4-ynylamino)benzonitrile

C12H11FN2 — CID 106222300

IUPAC3-fluoro-5-(pent-4-ynylamino)benzonitrile
SMILESC#CCCCNc1cc(F)cc(C#N)c1
InChIInChI=1S/C12H11FN2/c1-2-3-4-5-15-12-7-10(9-14)6-11(13)8-12/h1,6-8,15H,3-5H2
InChIKeyJZJIJLYRICKWNQ-UHFFFAOYSA-N
MW202.23 g/mol
LogP2.52
Rot. Bonds4

About 3-fluoro-5-(pent-4-ynylamino)benzonitrile

3-fluoro-5-(pent-4-ynylamino)benzonitrile (PubChem CID 106222300) has the molecular formula C12H11FN2 and a molecular weight of 202.23 g/mol. Its IUPAC name is 3-fluoro-5-(pent-4-ynylamino)benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-(pent-4-ynylamino)benzonitrile
PubChem CID106222300
Molecular FormulaC12H11FN2
Molecular Weight202.23 g/mol
Exact Mass202.09
IUPAC Name3-fluoro-5-(pent-4-ynylamino)benzonitrile
SMILESC#CCCCNc1cc(F)cc(C#N)c1
InChIInChI=1S/C12H11FN2/c1-2-3-4-5-15-12-7-10(9-14)6-11(13)8-12/h1,6-8,15H,3-5H2
InChIKeyJZJIJLYRICKWNQ-UHFFFAOYSA-N
XLogP2.52
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-fluoro-5-(pent-4-ynylamino)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(pent-4-ynylamino)benzonitrile
CID 115871888
3-fluoro-5-(3,3,3-trifluoropropylamino)benzonitrile
CID 70982475
3-[2-(ethylamino)ethylamino]-5-fluorobenzonitrile
CID 102818911
ethyl 4-(3-cyano-5-fluoroanilino)butanoate
CID 102816596
3-(2-cyclobutylethylamino)-5-fluorobenzonitrile
CID 102817361
3-fluoro-5-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile
CID 106148618
3-fluoro-5-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile
CID 102819211
3-chloro-4-(pent-4-ynylamino)benzonitrile
CID 103878417
3-[2-(5-chlorothiophen-2-yl)ethylamino]-5-fluorobenzonitrile
CID 106034984
3-[2-(5-bromothiophen-2-yl)ethylamino]-5-fluorobenzonitrile
CID 114139098
3-[2-(cyclohexen-1-yl)ethylamino]-5-fluorobenzonitrile
CID 102815512
5-(pent-4-ynylamino)-2-(trifluoromethyl)benzonitrile
CID 113459943

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(pent-4-ynylamino)benzonitrile?
The IUPAC name of 3-fluoro-5-(pent-4-ynylamino)benzonitrile (CID 106222300) is 3-fluoro-5-(pent-4-ynylamino)benzonitrile.
What is the SMILES notation for 3-fluoro-5-(pent-4-ynylamino)benzonitrile?
The canonical SMILES for 3-fluoro-5-(pent-4-ynylamino)benzonitrile is C#CCCCNc1cc(F)cc(C#N)c1.
What is the InChIKey of 3-fluoro-5-(pent-4-ynylamino)benzonitrile?
The InChIKey is JZJIJLYRICKWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2/c1-2-3-4-5-15-12-7-10(9-14)6-11(13)8-12/h1,6-8,15H,3-5H2.
What are the key properties of 3-fluoro-5-(pent-4-ynylamino)benzonitrile?
3-fluoro-5-(pent-4-ynylamino)benzonitrile has a molecular weight of 202.23 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(pent-4-ynylamino)benzonitrile is sourced from PubChem (CID 106222300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).