4-fluoro-3-[(5-methylhexylamino)methyl]benzonitrile

C15H21FN2 — CID 113287510

IUPAC4-fluoro-3-[(5-methylhexylamino)methyl]benzonitrile
SMILESCC(C)CCCCNCc1cc(C#N)ccc1F
InChIInChI=1S/C15H21FN2/c1-12(2)5-3-4-8-18-11-14-9-13(10-17)6-7-15(14)16/h6-7,9,12,18H,3-5,8,11H2,1-2H3
InChIKeyZIDJLHADZZZWOS-UHFFFAOYSA-N
MW248.34 g/mol
LogP3.61
Rot. Bonds7

About 4-fluoro-3-[(5-methylhexylamino)methyl]benzonitrile

4-fluoro-3-[(5-methylhexylamino)methyl]benzonitrile (PubChem CID 113287510) has the molecular formula C15H21FN2 and a molecular weight of 248.34 g/mol. Its IUPAC name is 4-fluoro-3-[(5-methylhexylamino)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[(5-methylhexylamino)methyl]benzonitrile
PubChem CID113287510
Molecular FormulaC15H21FN2
Molecular Weight248.34 g/mol
Exact Mass248.17
IUPAC Name4-fluoro-3-[(5-methylhexylamino)methyl]benzonitrile
SMILESCC(C)CCCCNCc1cc(C#N)ccc1F
InChIInChI=1S/C15H21FN2/c1-12(2)5-3-4-8-18-11-14-9-13(10-17)6-7-15(14)16/h6-7,9,12,18H,3-5,8,11H2,1-2H3
InChIKeyZIDJLHADZZZWOS-UHFFFAOYSA-N
XLogP3.61
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 63964690
3,5-difluoro-4-[(5-methylhexylamino)methyl]benzonitrile
CID 107038759
3-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-4-fluorobenzonitrile
CID 28568695
4-fluoro-3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 115518185
3-[[2-(dimethylamino)ethylamino]methyl]-4-fluorobenzonitrile
CID 28586852
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111521609
4-fluoro-3-[(2-methylsulfanylethylamino)methyl]benzonitrile
CID 60716205
4-fluoro-3-[(3-phenoxypropylamino)methyl]benzonitrile
CID 62380780
4-fluoro-3-[(2-methoxypropylamino)methyl]benzonitrile
CID 102698066
N-[2-[(5-cyano-2-fluorophenyl)methylamino]ethyl]methanesulfonamide
CID 43546043
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111498313
3-[[2-(4-chlorophenyl)ethylamino]methyl]-4-fluorobenzonitrile
CID 60716219

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(5-methylhexylamino)methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[(5-methylhexylamino)methyl]benzonitrile (CID 113287510) is 4-fluoro-3-[(5-methylhexylamino)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[(5-methylhexylamino)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[(5-methylhexylamino)methyl]benzonitrile is CC(C)CCCCNCc1cc(C#N)ccc1F.
What is the InChIKey of 4-fluoro-3-[(5-methylhexylamino)methyl]benzonitrile?
The InChIKey is ZIDJLHADZZZWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2/c1-12(2)5-3-4-8-18-11-14-9-13(10-17)6-7-15(14)16/h6-7,9,12,18H,3-5,8,11H2,1-2H3.
What are the key properties of 4-fluoro-3-[(5-methylhexylamino)methyl]benzonitrile?
4-fluoro-3-[(5-methylhexylamino)methyl]benzonitrile has a molecular weight of 248.34 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(5-methylhexylamino)methyl]benzonitrile is sourced from PubChem (CID 113287510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).