3,5-difluoro-4-[(5-methylhexylamino)methyl]benzonitrile

C15H20F2N2 — CID 107038759

IUPAC3,5-difluoro-4-[(5-methylhexylamino)methyl]benzonitrile
SMILESCC(C)CCCCNCc1c(F)cc(C#N)cc1F
InChIInChI=1S/C15H20F2N2/c1-11(2)5-3-4-6-19-10-13-14(16)7-12(9-18)8-15(13)17/h7-8,11,19H,3-6,10H2,1-2H3
InChIKeyQZYFGGPHWQNWFX-UHFFFAOYSA-N
MW266.33 g/mol
LogP3.75
Rot. Bonds7

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

3,5-difluoro-4-[(5-methylhexylamino)methyl]benzonitrile (PubChem CID 107038759) has the molecular formula C15H20F2N2 and a molecular weight of 266.33 g/mol. Its IUPAC name is 3,5-difluoro-4-[(5-methylhexylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[(5-methylhexylamino)methyl]benzonitrile
PubChem CID107038759
Molecular FormulaC15H20F2N2
Molecular Weight266.33 g/mol
Exact Mass266.16
IUPAC Name3,5-difluoro-4-[(5-methylhexylamino)methyl]benzonitrile
SMILESCC(C)CCCCNCc1c(F)cc(C#N)cc1F
InChIInChI=1S/C15H20F2N2/c1-11(2)5-3-4-6-19-10-13-14(16)7-12(9-18)8-15(13)17/h7-8,11,19H,3-6,10H2,1-2H3
InChIKeyQZYFGGPHWQNWFX-UHFFFAOYSA-N
XLogP3.75
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 53.75
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-[(5-methylhexylamino)methyl]benzonitrile
CID 113287510
3,5-difluoro-4-[(3-methylsulfonylpropylamino)methyl]benzonitrile
CID 107038100
4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3,5-difluorobenzonitrile
CID 107166144
N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]methanesulfonamide
CID 107165844
3,5-difluoro-4-[(2-methoxyethylamino)methyl]benzonitrile
CID 107037434
4-[(2-ethoxyethylamino)methyl]-3,5-difluorobenzonitrile
CID 107037851
4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-3,5-difluorobenzonitrile
CID 107038179
4-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-3,5-difluorobenzonitrile
CID 107166910
3,5-difluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile
CID 107038590
tert-butyl N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]carbamate
CID 107166170
3,5-difluoro-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile
CID 107037691
3,5-difluoro-4-[[3-(1H-imidazol-2-yl)propylamino]methyl]benzonitrile
CID 107038999

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(5-methylhexylamino)methyl]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[(5-methylhexylamino)methyl]benzonitrile (CID 107038759) is 3,5-difluoro-4-[(5-methylhexylamino)methyl]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[(5-methylhexylamino)methyl]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[(5-methylhexylamino)methyl]benzonitrile is CC(C)CCCCNCc1c(F)cc(C#N)cc1F.
What is the InChIKey of 3,5-difluoro-4-[(5-methylhexylamino)methyl]benzonitrile?
The InChIKey is QZYFGGPHWQNWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2/c1-11(2)5-3-4-6-19-10-13-14(16)7-12(9-18)8-15(13)17/h7-8,11,19H,3-6,10H2,1-2H3.
What are the key properties of 3,5-difluoro-4-[(5-methylhexylamino)methyl]benzonitrile?
3,5-difluoro-4-[(5-methylhexylamino)methyl]benzonitrile has a molecular weight of 266.33 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(5-methylhexylamino)methyl]benzonitrile is sourced from PubChem (CID 107038759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).