3,5-difluoro-4-[(2-methoxyethylamino)methyl]benzonitrile

C11H12F2N2O — CID 107037434

IUPAC3,5-difluoro-4-[(2-methoxyethylamino)methyl]benzonitrile
SMILESCOCCNCc1c(F)cc(C#N)cc1F
InChIInChI=1S/C11H12F2N2O/c1-16-3-2-15-7-9-10(12)4-8(6-14)5-11(9)13/h4-5,15H,2-3,7H2,1H3
InChIKeyFSISAHJQFOXQOP-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.57
Rot. Bonds5

About 3,5-difluoro-4-[(2-methoxyethylamino)methyl]benzonitrile

3,5-difluoro-4-[(2-methoxyethylamino)methyl]benzonitrile (PubChem CID 107037434) has the molecular formula C11H12F2N2O and a molecular weight of 226.23 g/mol. Its IUPAC name is 3,5-difluoro-4-[(2-methoxyethylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[(2-methoxyethylamino)methyl]benzonitrile
PubChem CID107037434
Molecular FormulaC11H12F2N2O
Molecular Weight226.23 g/mol
Exact Mass226.09
IUPAC Name3,5-difluoro-4-[(2-methoxyethylamino)methyl]benzonitrile
SMILESCOCCNCc1c(F)cc(C#N)cc1F
InChIInChI=1S/C11H12F2N2O/c1-16-3-2-15-7-9-10(12)4-8(6-14)5-11(9)13/h4-5,15H,2-3,7H2,1H3
InChIKeyFSISAHJQFOXQOP-UHFFFAOYSA-N
XLogP1.57
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-ethoxyethylamino)methyl]-3,5-difluorobenzonitrile
CID 107037851
4-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-3,5-difluorobenzonitrile
CID 107166910
4-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]-3,5-difluorobenzonitrile
CID 107166852
3,5-difluoro-4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]benzonitrile
CID 107038407
2-[2-[(4-cyano-2,6-difluorophenyl)methylamino]ethoxy]acetamide
CID 106235036
3,5-difluoro-4-[(3-methylsulfonylpropylamino)methyl]benzonitrile
CID 107038100
3,5-difluoro-4-[(5-methylhexylamino)methyl]benzonitrile
CID 107038759
3,5-difluoro-4-(methoxymethyl)benzonitrile
CID 117279334
N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]methanesulfonamide
CID 107165844
4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3,5-difluorobenzonitrile
CID 107166144
3,5-difluoro-4-[[2-(2-fluorophenyl)ethylamino]methyl]benzonitrile
CID 107037514
3-[2-[(4-cyano-2,6-difluorophenyl)methylamino]ethyl]-1,1-dimethylurea
CID 107038837

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(2-methoxyethylamino)methyl]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[(2-methoxyethylamino)methyl]benzonitrile (CID 107037434) is 3,5-difluoro-4-[(2-methoxyethylamino)methyl]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[(2-methoxyethylamino)methyl]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[(2-methoxyethylamino)methyl]benzonitrile is COCCNCc1c(F)cc(C#N)cc1F.
What is the InChIKey of 3,5-difluoro-4-[(2-methoxyethylamino)methyl]benzonitrile?
The InChIKey is FSISAHJQFOXQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O/c1-16-3-2-15-7-9-10(12)4-8(6-14)5-11(9)13/h4-5,15H,2-3,7H2,1H3.
What are the key properties of 3,5-difluoro-4-[(2-methoxyethylamino)methyl]benzonitrile?
3,5-difluoro-4-[(2-methoxyethylamino)methyl]benzonitrile has a molecular weight of 226.23 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(2-methoxyethylamino)methyl]benzonitrile is sourced from PubChem (CID 107037434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).