2-fluoro-3-[[2-methyl-6-(methylaminomethyl)phenoxy]methyl]benzonitrile

C17H17FN2O — CID 107114294

IUPAC2-fluoro-3-[[2-methyl-6-(methylaminomethyl)phenoxy]methyl]benzonitrile
SMILESCNCc1cccc(C)c1OCc1cccc(C#N)c1F
InChIInChI=1S/C17H17FN2O/c1-12-5-3-7-14(10-20-2)17(12)21-11-15-8-4-6-13(9-19)16(15)18/h3-8,20H,10-11H2,1-2H3
InChIKeyUJNJGAUXNGHMBE-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.30
Rot. Bonds5

About 2-fluoro-3-[[2-methyl-6-(methylaminomethyl)phenoxy]methyl]benzonitrile

2-fluoro-3-[[2-methyl-6-(methylaminomethyl)phenoxy]methyl]benzonitrile (PubChem CID 107114294) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 2-fluoro-3-[[2-methyl-6-(methylaminomethyl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[[2-methyl-6-(methylaminomethyl)phenoxy]methyl]benzonitrile
PubChem CID107114294
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name2-fluoro-3-[[2-methyl-6-(methylaminomethyl)phenoxy]methyl]benzonitrile
SMILESCNCc1cccc(C)c1OCc1cccc(C#N)c1F
InChIInChI=1S/C17H17FN2O/c1-12-5-3-7-14(10-20-2)17(12)21-11-15-8-4-6-13(9-19)16(15)18/h3-8,20H,10-11H2,1-2H3
InChIKeyUJNJGAUXNGHMBE-UHFFFAOYSA-N
XLogP3.30
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(ethylaminomethyl)-6-methylphenoxy]methyl]benzonitrile
CID 115952624
2-fluoro-3-[(4-formyl-2,6-dimethylphenoxy)methyl]benzonitrile
CID 107116256
3-[(2,6-dichlorophenoxy)methyl]-2-fluorobenzonitrile
CID 107115182
2-[2-methyl-6-(methylaminomethyl)phenoxy]acetonitrile
CID 112608438
1-[2-[(3-fluorophenyl)methoxy]-3-methylphenyl]-N-methylmethanamine
CID 112608310
3-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzonitrile
CID 107115102
1-[2-[(2-methoxyphenyl)methoxy]-3-methylphenyl]-N-methylmethanamine
CID 115952135
4-fluoro-2-[[2-fluoro-6-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 107902742
N-methyl-1-[3-methyl-2-(pyrimidin-2-ylmethoxy)phenyl]methanamine
CID 112608398
3-[[2-bromo-4-(methylaminomethyl)phenoxy]methyl]-2-fluorobenzonitrile
CID 107114250
2-fluoro-3-[(2,4,6-tribromophenoxy)methyl]benzonitrile
CID 107115160
2-fluoro-3-[(3-methyl-2-nitrophenoxy)methyl]benzonitrile
CID 103912351

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[2-methyl-6-(methylaminomethyl)phenoxy]methyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[[2-methyl-6-(methylaminomethyl)phenoxy]methyl]benzonitrile (CID 107114294) is 2-fluoro-3-[[2-methyl-6-(methylaminomethyl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[[2-methyl-6-(methylaminomethyl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[[2-methyl-6-(methylaminomethyl)phenoxy]methyl]benzonitrile is CNCc1cccc(C)c1OCc1cccc(C#N)c1F.
What is the InChIKey of 2-fluoro-3-[[2-methyl-6-(methylaminomethyl)phenoxy]methyl]benzonitrile?
The InChIKey is UJNJGAUXNGHMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O/c1-12-5-3-7-14(10-20-2)17(12)21-11-15-8-4-6-13(9-19)16(15)18/h3-8,20H,10-11H2,1-2H3.
What are the key properties of 2-fluoro-3-[[2-methyl-6-(methylaminomethyl)phenoxy]methyl]benzonitrile?
2-fluoro-3-[[2-methyl-6-(methylaminomethyl)phenoxy]methyl]benzonitrile has a molecular weight of 284.33 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[[2-methyl-6-(methylaminomethyl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 107114294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).