4-[(2-ethoxyethylamino)methyl]-3,5-difluorobenzonitrile

C12H14F2N2O — CID 107037851

IUPAC4-[(2-ethoxyethylamino)methyl]-3,5-difluorobenzonitrile
SMILESCCOCCNCc1c(F)cc(C#N)cc1F
InChIInChI=1S/C12H14F2N2O/c1-2-17-4-3-16-8-10-11(13)5-9(7-15)6-12(10)14/h5-6,16H,2-4,8H2,1H3
InChIKeyKXWOQXKFKUYWQB-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.96
Rot. Bonds6

About 4-[(2-ethoxyethylamino)methyl]-3,5-difluorobenzonitrile

4-[(2-ethoxyethylamino)methyl]-3,5-difluorobenzonitrile (PubChem CID 107037851) has the molecular formula C12H14F2N2O and a molecular weight of 240.25 g/mol. Its IUPAC name is 4-[(2-ethoxyethylamino)methyl]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[(2-ethoxyethylamino)methyl]-3,5-difluorobenzonitrile
PubChem CID107037851
Molecular FormulaC12H14F2N2O
Molecular Weight240.25 g/mol
Exact Mass240.11
IUPAC Name4-[(2-ethoxyethylamino)methyl]-3,5-difluorobenzonitrile
SMILESCCOCCNCc1c(F)cc(C#N)cc1F
InChIInChI=1S/C12H14F2N2O/c1-2-17-4-3-16-8-10-11(13)5-9(7-15)6-12(10)14/h5-6,16H,2-4,8H2,1H3
InChIKeyKXWOQXKFKUYWQB-UHFFFAOYSA-N
XLogP1.96
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.96
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

3,5-difluoro-4-[(2-methoxyethylamino)methyl]benzonitrile
CID 107037434
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
4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3,5-difluorobenzonitrile
CID 107166144
3,5-difluoro-4-[(3-methylsulfonylpropylamino)methyl]benzonitrile
CID 107038100
3,5-difluoro-4-[(5-methylhexylamino)methyl]benzonitrile
CID 107038759
N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]methanesulfonamide
CID 107165844
4-[(2-bromoprop-2-enylamino)methyl]-3,5-difluorobenzonitrile
CID 107038923
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 4-[(2-ethoxyethylamino)methyl]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[(2-ethoxyethylamino)methyl]-3,5-difluorobenzonitrile (CID 107037851) is 4-[(2-ethoxyethylamino)methyl]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[(2-ethoxyethylamino)methyl]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[(2-ethoxyethylamino)methyl]-3,5-difluorobenzonitrile is CCOCCNCc1c(F)cc(C#N)cc1F.
What is the InChIKey of 4-[(2-ethoxyethylamino)methyl]-3,5-difluorobenzonitrile?
The InChIKey is KXWOQXKFKUYWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O/c1-2-17-4-3-16-8-10-11(13)5-9(7-15)6-12(10)14/h5-6,16H,2-4,8H2,1H3.
What are the key properties of 4-[(2-ethoxyethylamino)methyl]-3,5-difluorobenzonitrile?
4-[(2-ethoxyethylamino)methyl]-3,5-difluorobenzonitrile has a molecular weight of 240.25 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethoxyethylamino)methyl]-3,5-difluorobenzonitrile is sourced from PubChem (CID 107037851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).