2-[(decylamino)methyl]-4-fluorobenzonitrile

C18H27FN2 — CID 107904517

IUPAC2-[(decylamino)methyl]-4-fluorobenzonitrile
SMILESCCCCCCCCCCNCc1cc(F)ccc1C#N
InChIInChI=1S/C18H27FN2/c1-2-3-4-5-6-7-8-9-12-21-15-17-13-18(19)11-10-16(17)14-20/h10-11,13,21H,2-9,12,15H2,1H3
InChIKeyZNDSSZMREMJXLC-UHFFFAOYSA-N
MW290.43 g/mol
LogP4.93
Rot. Bonds11

About 2-[(decylamino)methyl]-4-fluorobenzonitrile

2-[(decylamino)methyl]-4-fluorobenzonitrile (PubChem CID 107904517) has the molecular formula C18H27FN2 and a molecular weight of 290.43 g/mol. Its IUPAC name is 2-[(decylamino)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(decylamino)methyl]-4-fluorobenzonitrile
PubChem CID107904517
Molecular FormulaC18H27FN2
Molecular Weight290.43 g/mol
Exact Mass290.22
IUPAC Name2-[(decylamino)methyl]-4-fluorobenzonitrile
SMILESCCCCCCCCCCNCc1cc(F)ccc1C#N
InChIInChI=1S/C18H27FN2/c1-2-3-4-5-6-7-8-9-12-21-15-17-13-18(19)11-10-16(17)14-20/h10-11,13,21H,2-9,12,15H2,1H3
InChIKeyZNDSSZMREMJXLC-UHFFFAOYSA-N
XLogP4.93
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.93
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-2-[(octylamino)methyl]benzonitrile
CID 107904656
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
CID 107904936
2-[(dimethylamino)methyl]-4-fluorobenzonitrile
CID 59429384

Frequently Asked Questions

What is the IUPAC name of 2-[(decylamino)methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(decylamino)methyl]-4-fluorobenzonitrile (CID 107904517) is 2-[(decylamino)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(decylamino)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(decylamino)methyl]-4-fluorobenzonitrile is CCCCCCCCCCNCc1cc(F)ccc1C#N.
What is the InChIKey of 2-[(decylamino)methyl]-4-fluorobenzonitrile?
The InChIKey is ZNDSSZMREMJXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2/c1-2-3-4-5-6-7-8-9-12-21-15-17-13-18(19)11-10-16(17)14-20/h10-11,13,21H,2-9,12,15H2,1H3.
What are the key properties of 2-[(decylamino)methyl]-4-fluorobenzonitrile?
2-[(decylamino)methyl]-4-fluorobenzonitrile has a molecular weight of 290.43 g/mol, XLogP of 4.93, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(decylamino)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 107904517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).