3-fluoro-5-[(octylamino)methyl]benzonitrile

C16H23FN2 — CID 115567687

IUPAC3-fluoro-5-[(octylamino)methyl]benzonitrile
SMILESCCCCCCCCNCc1cc(F)cc(C#N)c1
InChIInChI=1S/C16H23FN2/c1-2-3-4-5-6-7-8-19-13-15-9-14(12-18)10-16(17)11-15/h9-11,19H,2-8,13H2,1H3
InChIKeyGXMSXRUNOFUUGC-UHFFFAOYSA-N
MW262.37 g/mol
LogP4.15
Rot. Bonds9

About 3-fluoro-5-[(octylamino)methyl]benzonitrile

3-fluoro-5-[(octylamino)methyl]benzonitrile (PubChem CID 115567687) has the molecular formula C16H23FN2 and a molecular weight of 262.37 g/mol. Its IUPAC name is 3-fluoro-5-[(octylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[(octylamino)methyl]benzonitrile
PubChem CID115567687
Molecular FormulaC16H23FN2
Molecular Weight262.37 g/mol
Exact Mass262.18
IUPAC Name3-fluoro-5-[(octylamino)methyl]benzonitrile
SMILESCCCCCCCCNCc1cc(F)cc(C#N)c1
InChIInChI=1S/C16H23FN2/c1-2-3-4-5-6-7-8-19-13-15-9-14(12-18)10-16(17)11-15/h9-11,19H,2-8,13H2,1H3
InChIKeyGXMSXRUNOFUUGC-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

N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]hexan-1-amine
CID 115350279
3-[(2,2-difluoroethylamino)methyl]-5-fluorobenzonitrile
CID 115406565
2,6-difluoro-4-[(octylamino)methyl]phenol
CID 115566997
3-fluoro-5-[[(4-hydroxyphenyl)methylamino]methyl]benzonitrile
CID 114331852
2-[(decylamino)methyl]-4-fluorobenzonitrile
CID 107904517
4-fluoro-2-[(octylamino)methyl]benzonitrile
CID 107904656
3-fluoro-5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
CID 106417301
3-fluoro-5-(icosan-2-yloxymethyl)benzonitrile
CID 175546311
3-fluoro-5-(pentadecan-2-yloxymethyl)benzonitrile
CID 175546188
3-fluoro-5-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]benzonitrile
CID 106045301
3-fluoro-5-[[2-(2-methoxyphenyl)ethylamino]methyl]benzonitrile
CID 106261671
5-[(hexylamino)methyl]thiophene-3-carbonitrile
CID 79545786

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(octylamino)methyl]benzonitrile?
The IUPAC name of 3-fluoro-5-[(octylamino)methyl]benzonitrile (CID 115567687) is 3-fluoro-5-[(octylamino)methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[(octylamino)methyl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[(octylamino)methyl]benzonitrile is CCCCCCCCNCc1cc(F)cc(C#N)c1.
What is the InChIKey of 3-fluoro-5-[(octylamino)methyl]benzonitrile?
The InChIKey is GXMSXRUNOFUUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2/c1-2-3-4-5-6-7-8-19-13-15-9-14(12-18)10-16(17)11-15/h9-11,19H,2-8,13H2,1H3.
What are the key properties of 3-fluoro-5-[(octylamino)methyl]benzonitrile?
3-fluoro-5-[(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 3-fluoro-5-[(octylamino)methyl]benzonitrile is sourced from PubChem (CID 115567687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).