3-fluoro-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzonitrile

C17H17FN2O — CID 32690208

IUPAC3-fluoro-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzonitrile
SMILESCOc1ccc(CN(C)Cc2ccc(C#N)cc2F)cc1
InChIInChI=1S/C17H17FN2O/c1-20(11-13-4-7-16(21-2)8-5-13)12-15-6-3-14(10-19)9-17(15)18/h3-9H,11-12H2,1-2H3
InChIKeyUIRYNTJKKNZASR-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.34
Rot. Bonds5

About 3-fluoro-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzonitrile

3-fluoro-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzonitrile (PubChem CID 32690208) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 3-fluoro-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzonitrile
PubChem CID32690208
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name3-fluoro-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzonitrile
SMILESCOc1ccc(CN(C)Cc2ccc(C#N)cc2F)cc1
InChIInChI=1S/C17H17FN2O/c1-20(11-13-4-7-16(21-2)8-5-13)12-15-6-3-14(10-19)9-17(15)18/h3-9H,11-12H2,1-2H3
InChIKeyUIRYNTJKKNZASR-UHFFFAOYSA-N
XLogP3.34
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(4-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile
CID 60703914
3-fluoro-4-[[(4-methoxyphenyl)methylamino]methyl]benzonitrile
CID 28575352
3-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzonitrile
CID 60703913
4-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]benzonitrile
CID 102876735
4-[[2-aminoethyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 62685924
3-fluoro-4-[[methyl(propyl)amino]methyl]benzonitrile
CID 43271253
3-[[(4-bromophenyl)methyl-methylamino]methyl]-4-fluorobenzonitrile
CID 18154389
4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile
CID 43458571
3-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]benzonitrile
CID 102876736
4-[[cyclobutylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 62860429
4-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 18154497
4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzonitrile
CID 114481139

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzonitrile (CID 32690208) is 3-fluoro-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzonitrile is COc1ccc(CN(C)Cc2ccc(C#N)cc2F)cc1.
What is the InChIKey of 3-fluoro-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzonitrile?
The InChIKey is UIRYNTJKKNZASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O/c1-20(11-13-4-7-16(21-2)8-5-13)12-15-6-3-14(10-19)9-17(15)18/h3-9H,11-12H2,1-2H3.
What are the key properties of 3-fluoro-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzonitrile?
3-fluoro-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzonitrile has a molecular weight of 284.33 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzonitrile is sourced from PubChem (CID 32690208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).