2-fluoro-6-[[2-(propoxymethyl)phenyl]methylamino]benzonitrile

C18H19FN2O — CID 52679192

IUPAC2-fluoro-6-[[2-(propoxymethyl)phenyl]methylamino]benzonitrile
SMILESCCCOCc1ccccc1CNc1cccc(F)c1C#N
InChIInChI=1S/C18H19FN2O/c1-2-10-22-13-15-7-4-3-6-14(15)12-21-18-9-5-8-17(19)16(18)11-20/h3-9,21H,2,10,12-13H2,1H3
InChIKeyLANVSCJCHARUSD-UHFFFAOYSA-N
MW298.36 g/mol
LogP4.24
Rot. Bonds7

About 2-fluoro-6-[[2-(propoxymethyl)phenyl]methylamino]benzonitrile

2-fluoro-6-[[2-(propoxymethyl)phenyl]methylamino]benzonitrile (PubChem CID 52679192) has the molecular formula C18H19FN2O and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-fluoro-6-[[2-(propoxymethyl)phenyl]methylamino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[[2-(propoxymethyl)phenyl]methylamino]benzonitrile
PubChem CID52679192
Molecular FormulaC18H19FN2O
Molecular Weight298.36 g/mol
Exact Mass298.15
IUPAC Name2-fluoro-6-[[2-(propoxymethyl)phenyl]methylamino]benzonitrile
SMILESCCCOCc1ccccc1CNc1cccc(F)c1C#N
InChIInChI=1S/C18H19FN2O/c1-2-10-22-13-15-7-4-3-6-14(15)12-21-18-9-5-8-17(19)16(18)11-20/h3-9,21H,2,10,12-13H2,1H3
InChIKeyLANVSCJCHARUSD-UHFFFAOYSA-N
XLogP4.24
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-fluoro-6-[[2-(propoxymethyl)phenyl]methylamino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-6-[(2-fluorophenyl)methylamino]benzonitrile
CID 43399512
1-[2-fluoro-6-[[2-(propoxymethyl)phenyl]methylamino]phenyl]ethanone
CID 52679199
2-fluoro-6-[(4-propoxyphenyl)methylamino]benzonitrile
CID 43580160
3-[(2-cyano-3-fluoroanilino)methyl]-2-fluorobenzonitrile
CID 107114421
2-fluoro-6-[[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]methylamino]benzonitrile
CID 75370292
2-fluoro-6-[[2-(morpholin-4-ylmethyl)phenyl]methylamino]benzonitrile
CID 8569009
N-[[2-(propoxymethyl)phenyl]methyl]-2-(trifluoromethylsulfonyl)aniline
CID 52679215
2-[(5-cyano-2-fluorophenyl)methylamino]-6-fluorobenzonitrile
CID 43580666
2-[(4-cyano-2-methylphenyl)methylamino]-6-fluorobenzonitrile
CID 114479886
2-[(2,5-dimethoxyphenyl)methylamino]-6-fluorobenzonitrile
CID 31664189
2-fluoro-6-(octylamino)benzonitrile
CID 43580179
2-[(4-bromo-2-fluorophenyl)methylamino]-6-fluorobenzonitrile
CID 43580240

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[2-(propoxymethyl)phenyl]methylamino]benzonitrile?
The IUPAC name of 2-fluoro-6-[[2-(propoxymethyl)phenyl]methylamino]benzonitrile (CID 52679192) is 2-fluoro-6-[[2-(propoxymethyl)phenyl]methylamino]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[[2-(propoxymethyl)phenyl]methylamino]benzonitrile?
The canonical SMILES for 2-fluoro-6-[[2-(propoxymethyl)phenyl]methylamino]benzonitrile is CCCOCc1ccccc1CNc1cccc(F)c1C#N.
What is the InChIKey of 2-fluoro-6-[[2-(propoxymethyl)phenyl]methylamino]benzonitrile?
The InChIKey is LANVSCJCHARUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O/c1-2-10-22-13-15-7-4-3-6-14(15)12-21-18-9-5-8-17(19)16(18)11-20/h3-9,21H,2,10,12-13H2,1H3.
What are the key properties of 2-fluoro-6-[[2-(propoxymethyl)phenyl]methylamino]benzonitrile?
2-fluoro-6-[[2-(propoxymethyl)phenyl]methylamino]benzonitrile has a molecular weight of 298.36 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[[2-(propoxymethyl)phenyl]methylamino]benzonitrile is sourced from PubChem (CID 52679192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).