4-fluoro-2-[[4-methyl-2-(methylaminomethyl)phenoxy]methyl]benzonitrile

C17H17FN2O — CID 107902701

IUPAC4-fluoro-2-[[4-methyl-2-(methylaminomethyl)phenoxy]methyl]benzonitrile
SMILESCNCc1cc(C)ccc1OCc1cc(F)ccc1C#N
InChIInChI=1S/C17H17FN2O/c1-12-3-6-17(14(7-12)10-20-2)21-11-15-8-16(18)5-4-13(15)9-19/h3-8,20H,10-11H2,1-2H3
InChIKeyWJJOIUBIVVAVMJ-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.30
Rot. Bonds5

About 4-fluoro-2-[[4-methyl-2-(methylaminomethyl)phenoxy]methyl]benzonitrile

4-fluoro-2-[[4-methyl-2-(methylaminomethyl)phenoxy]methyl]benzonitrile (PubChem CID 107902701) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 4-fluoro-2-[[4-methyl-2-(methylaminomethyl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[[4-methyl-2-(methylaminomethyl)phenoxy]methyl]benzonitrile
PubChem CID107902701
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name4-fluoro-2-[[4-methyl-2-(methylaminomethyl)phenoxy]methyl]benzonitrile
SMILESCNCc1cc(C)ccc1OCc1cc(F)ccc1C#N
InChIInChI=1S/C17H17FN2O/c1-12-3-6-17(14(7-12)10-20-2)21-11-15-8-16(18)5-4-13(15)9-19/h3-8,20H,10-11H2,1-2H3
InChIKeyWJJOIUBIVVAVMJ-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

4-fluoro-2-[(2-methoxy-4-methylphenoxy)methyl]benzonitrile
CID 103759966
2-[(2,4-difluorophenoxy)methyl]-4-fluorobenzonitrile
CID 103760279
4-fluoro-2-[[2-fluoro-6-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 107902742
2-[(5-amino-2-methylphenoxy)methyl]-4-fluorobenzonitrile
CID 107902628
3-[(2-cyano-5-fluorophenyl)methoxy]-4-methylbenzonitrile
CID 103760048
4-fluoro-2-[[3-fluoro-5-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 107902757
3-[[4-methyl-2-(methylaminomethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 63323490
5-fluoro-2-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile
CID 79034337
1-[2-[(2,6-difluorophenyl)methoxy]-5-methylphenyl]-N-methylmethanamine
CID 114930094
2-[[2-(aminomethyl)-4-chlorophenoxy]methyl]-4-fluorobenzonitrile
CID 107902675
2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 107906213
4-[[4-fluoro-2-(methylaminomethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 107695260

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[4-methyl-2-(methylaminomethyl)phenoxy]methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[[4-methyl-2-(methylaminomethyl)phenoxy]methyl]benzonitrile (CID 107902701) is 4-fluoro-2-[[4-methyl-2-(methylaminomethyl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[[4-methyl-2-(methylaminomethyl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[[4-methyl-2-(methylaminomethyl)phenoxy]methyl]benzonitrile is CNCc1cc(C)ccc1OCc1cc(F)ccc1C#N.
What is the InChIKey of 4-fluoro-2-[[4-methyl-2-(methylaminomethyl)phenoxy]methyl]benzonitrile?
The InChIKey is WJJOIUBIVVAVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O/c1-12-3-6-17(14(7-12)10-20-2)21-11-15-8-16(18)5-4-13(15)9-19/h3-8,20H,10-11H2,1-2H3.
What are the key properties of 4-fluoro-2-[[4-methyl-2-(methylaminomethyl)phenoxy]methyl]benzonitrile?
4-fluoro-2-[[4-methyl-2-(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 4-fluoro-2-[[4-methyl-2-(methylaminomethyl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 107902701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).