4-fluoro-2-[(octylamino)methyl]benzonitrile

C16H23FN2 — CID 107904656

IUPAC4-fluoro-2-[(octylamino)methyl]benzonitrile
SMILESCCCCCCCCNCc1cc(F)ccc1C#N
InChIInChI=1S/C16H23FN2/c1-2-3-4-5-6-7-10-19-13-15-11-16(17)9-8-14(15)12-18/h8-9,11,19H,2-7,10,13H2,1H3
InChIKeyBAGKTXRTFNYPSC-UHFFFAOYSA-N
MW262.37 g/mol
LogP4.15
Rot. Bonds9

About 4-fluoro-2-[(octylamino)methyl]benzonitrile

4-fluoro-2-[(octylamino)methyl]benzonitrile (PubChem CID 107904656) has the molecular formula C16H23FN2 and a molecular weight of 262.37 g/mol. Its IUPAC name is 4-fluoro-2-[(octylamino)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[(octylamino)methyl]benzonitrile
PubChem CID107904656
Molecular FormulaC16H23FN2
Molecular Weight262.37 g/mol
Exact Mass262.18
IUPAC Name4-fluoro-2-[(octylamino)methyl]benzonitrile
SMILESCCCCCCCCNCc1cc(F)ccc1C#N
InChIInChI=1S/C16H23FN2/c1-2-3-4-5-6-7-10-19-13-15-11-16(17)9-8-14(15)12-18/h8-9,11,19H,2-7,10,13H2,1H3
InChIKeyBAGKTXRTFNYPSC-UHFFFAOYSA-N
XLogP4.15
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 54.15
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

2-[(decylamino)methyl]-4-fluorobenzonitrile
CID 107904517
4-fluoro-2-[(3-propoxypropylamino)methyl]benzonitrile
CID 107904680
N-[(2-bromo-5-fluorophenyl)methyl]octan-1-amine
CID 55191408
4-fluoro-2-[[2-(4-fluorophenyl)ethylamino]methyl]benzonitrile
CID 107903670
4-fluoro-2-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile
CID 107904494
N-[(2-bromo-4-fluorophenyl)methyl]pentan-1-amine
CID 28569077
4-fluoro-2-[(2-methylprop-2-enylamino)methyl]benzonitrile
CID 107904916
4-fluoro-2-[(pentan-2-ylamino)methyl]benzonitrile
CID 107903665
4-fluoro-2-[(2,3,3-trimethylbutylamino)methyl]benzonitrile
CID 107904704
4-fluoro-2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]benzonitrile
CID 103760725
4-fluoro-2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzonitrile
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2-[(dimethylamino)methyl]-4-fluorobenzonitrile
CID 59429384

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(octylamino)methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[(octylamino)methyl]benzonitrile (CID 107904656) is 4-fluoro-2-[(octylamino)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[(octylamino)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[(octylamino)methyl]benzonitrile is CCCCCCCCNCc1cc(F)ccc1C#N.
What is the InChIKey of 4-fluoro-2-[(octylamino)methyl]benzonitrile?
The InChIKey is BAGKTXRTFNYPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2/c1-2-3-4-5-6-7-10-19-13-15-11-16(17)9-8-14(15)12-18/h8-9,11,19H,2-7,10,13H2,1H3.
What are the key properties of 4-fluoro-2-[(octylamino)methyl]benzonitrile?
4-fluoro-2-[(octylamino)methyl]benzonitrile has a molecular weight of 262.37 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(octylamino)methyl]benzonitrile is sourced from PubChem (CID 107904656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).